PubChemLite - 64346-37-8 (C24H21N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N)N=NC2=CC(=C(C=C2)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)C

InChI

InChI=1S/C24H21N5O6S2/c1-14-9-17(25)4-7-22(14)28-26-18-6-8-23(15(2)10-18)29-27-19-5-3-16-11-20(36(30,31)32)13-24(21(16)12-19)37(33,34)35/h3-13H,25H2,1-2H3,(H,30,31,32)(H,33,34,35)

InChIKey

QZLVDWCKLZRIRS-UHFFFAOYSA-N

Compound name

7-[[4-[(4-amino-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-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]+	540.10058	223.8
[M+Na]+	562.08252	230.3
[M-H]-	538.08602	234.9
[M+NH4]+	557.12712	229.2
[M+K]+	578.05646	225.0
[M+H-H2O]+	522.09056	212.7
[M+HCOO]-	584.09150	240.2
[M+CH3COO]-	598.10715	259.6
[M+Na-2H]-	560.06797	232.6
[M]+	539.09275	229.5
[M]-	539.09385	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.10058

223.8

[M+Na]+

562.08252

230.3

[M-H]-

538.08602

234.9

[M+NH4]+

557.12712

229.2

[M+K]+

578.05646

225.0

[M+H-H2O]+

522.09056

212.7

[M+HCOO]-

584.09150

240.2

[M+CH3COO]-

598.10715

259.6

[M+Na-2H]-

560.06797

232.6

[M]+

539.09275

229.5

[M]-

539.09385

229.5

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

64346-37-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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