PubChemLite - 72797-23-0 (C25H29N2O6S2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)CS(=O)(=O)O)CS(=O)(=O)O

InChI

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

InChIKey

SSVYCOIQTJVHCK-UHFFFAOYSA-O

Compound name

[4-[[3,4-bis(sulfomethyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

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]+	518.15398	217.7
[M+Na]+	540.13592	219.7
[M-H]-	516.13942	225.5
[M+NH4]+	535.18052	222.1
[M+K]+	556.10986	209.0
[M+H-H2O]+	500.14396	210.7
[M+HCOO]-	562.14490	224.9
[M+CH3COO]-	576.16055	235.5
[M+Na-2H]-	538.12137	221.2
[M]+	517.14615	218.6
[M]-	517.14725	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.15398

217.7

[M+Na]+

540.13592

219.7

[M-H]-

516.13942

225.5

[M+NH4]+

535.18052

222.1

[M+K]+

556.10986

209.0

[M+H-H2O]+

500.14396

210.7

[M+HCOO]-

562.14490

224.9

[M+CH3COO]-

576.16055

235.5

[M+Na-2H]-

538.12137

221.2

[M]+

517.14615

218.6

[M]-

517.14725

218.6

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

72797-23-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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