PubChemLite - Sodium hydrogen 4-((4-(ethylamino)-m-tolyl)(4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene)methyl)benzene-1,3-disulphonate (C25H28N2O6S2)

Structural Information

Molecular Formula

SMILES

CCNC1=C(C=C(C=C1)CCN=C2C=C/C(=C\C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)/C=C2C)C

InChI

InChI=1S/C25H28N2O6S2/c1-4-26-23-9-5-19(13-17(23)2)11-12-27-24-10-6-20(14-18(24)3)15-21-7-8-22(34(28,29)30)16-25(21)35(31,32)33/h5-10,13-16,26H,4,11-12H2,1-3H3,(H,28,29,30)(H,31,32,33)/b20-15+,27-24?

InChIKey

QSCFWEMDHBJTDY-IOPUFQEFSA-N

Compound name

4-[(E)-[4-[2-[4-(ethylamino)-3-methylphenyl]ethylimino]-3-methylcyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.14613	220.8
[M+Na]+	539.12807	225.7
[M-H]-	515.13157	227.6
[M+NH4]+	534.17267	225.7
[M+K]+	555.10201	217.8
[M+H-H2O]+	499.13611	211.3
[M+HCOO]-	561.13705	229.9
[M+CH3COO]-	575.15270	242.0
[M+Na-2H]-	537.11352	222.2
[M]+	516.13830	224.2
[M]-	516.13940	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.14613

220.8

[M+Na]+

539.12807

225.7

[M-H]-

515.13157

227.6

[M+NH4]+

534.17267

225.7

[M+K]+

555.10201

217.8

[M+H-H2O]+

499.13611

211.3

[M+HCOO]-

561.13705

229.9

[M+CH3COO]-

575.15270

242.0

[M+Na-2H]-

537.11352

222.2

[M]+

516.13830

224.2

[M]-

516.13940

224.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sodium hydrogen 4-((4-(ethylamino)-m-tolyl)(4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene)methyl)benzene-1,3-disulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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