PubChemLite - 134895-15-1 (C22H15N5O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=NC2=CC=C(C=C2)C(=O)O)N=NC3=CC=C(C=C3)C4=NNC(=S)O4)O

InChI

InChI=1S/C22H15N5O4S/c28-18-4-2-1-3-17(18)19(23-15-9-7-14(8-10-15)21(29)30)25-24-16-11-5-13(6-12-16)20-26-27-22(32)31-20/h1-12,28H,(H,27,32)(H,29,30)

InChIKey

MAKFHGMIGLHJRL-UHFFFAOYSA-N

Compound name

4-[[(2-hydroxyphenyl)-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]methylidene]amino]benzoic 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]+	446.09175	204.0
[M+Na]+	468.07369	211.0
[M-H]-	444.07719	215.9
[M+NH4]+	463.11829	209.6
[M+K]+	484.04763	205.5
[M+H-H2O]+	428.08173	193.3
[M+HCOO]-	490.08267	223.1
[M+CH3COO]-	504.09832	212.7
[M+Na-2H]-	466.05914	205.9
[M]+	445.08392	206.2
[M]-	445.08502	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.09175

204.0

[M+Na]+

468.07369

211.0

[M-H]-

444.07719

215.9

[M+NH4]+

463.11829

209.6

[M+K]+

484.04763

205.5

[M+H-H2O]+

428.08173

193.3

[M+HCOO]-

490.08267

223.1

[M+CH3COO]-

504.09832

212.7

[M+Na-2H]-

466.05914

205.9

[M]+

445.08392

206.2

[M]-

445.08502

206.2

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

134895-15-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe