PubChemLite - Nsc606536 (C22H20N5O9S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)O)N2N=C(N=[N+]2C3=C(C=CC(=C3)S(=O)(=O)O)OC)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C22H19N5O9S2/c1-35-19-10-8-15(37(29,30)31)12-17(19)26-24-21(22(28)23-14-6-4-3-5-7-14)25-27(26)18-13-16(38(32,33)34)9-11-20(18)36-2/h3-13H,1-2H3,(H2-,23,28,29,30,31,32,33,34)/p+1

InChIKey

QXUUFFGZIUVTPV-UHFFFAOYSA-O

Compound name

4-methoxy-3-[3-(2-methoxy-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]benzenesulfonic 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]+	563.07753	223.6
[M+Na]+	585.05947	229.3
[M-H]-	561.06297	230.1
[M+NH4]+	580.10407	221.8
[M+K]+	601.03341	218.8
[M+H-H2O]+	545.06751	217.0
[M+HCOO]-	607.06845	229.2
[M+CH3COO]-	621.08410	233.6
[M+Na-2H]-	583.04492	230.5
[M]+	562.06970	228.2
[M]-	562.07080	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.07753

223.6

[M+Na]+

585.05947

229.3

[M-H]-

561.06297

230.1

[M+NH4]+

580.10407

221.8

[M+K]+

601.03341

218.8

[M+H-H2O]+

545.06751

217.0

[M+HCOO]-

607.06845

229.2

[M+CH3COO]-

621.08410

233.6

[M+Na-2H]-

583.04492

230.5

[M]+

562.06970

228.2

[M]-

562.07080

228.2

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

Nsc606536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe