64794-67-8 (C22H26N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C[N+]2=CC=CC=C2CCS(=O)(=O)O)C[N+]3=CC=CC=C3CCS(=O)(=O)O

InChI

InChI=1S/C22H24N2O6S2/c25-31(26,27)15-11-21-9-3-5-13-23(21)17-19-7-1-2-8-20(19)18-24-14-6-4-10-22(24)12-16-32(28,29)30/h1-10,13-14H,11-12,15-18H2/p+2

InChIKey

NBKNNGIDZTZNTA-UHFFFAOYSA-P

Compound name

2-[1-[[2-[[2-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-2-yl]ethanesulfonic 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]+	479.130506	211.2
[M+Na]+	501.112448	215.8
[M-H]-	477.115954	215.2
[M+NH4]+	496.157053	213.9
[M+K]+	517.086388	197.2
[M+H-H2O]+	461.120490	206.4
[M+HCOO]-	523.121431	216.2
[M+CH3COO]-	537.137081	210.0
[M+Na-2H]-	499.097896	219.5
[M]+	478.12268142	211.7
[M]-	478.12377858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.130506

211.2

[M+Na]+

501.112448

215.8

[M-H]-

477.115954

215.2

[M+NH4]+

496.157053

213.9

[M+K]+

517.086388

197.2

[M+H-H2O]+

461.120490

206.4

[M+HCOO]-

523.121431

216.2

[M+CH3COO]-

537.137081

210.0

[M+Na-2H]-

499.097896

219.5

[M]+

478.12268142

211.7

[M]-

478.12377858

211.7

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

64794-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe