PubChemLite - 1010686-76-6 (C22H18N8O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC4=C(C=C3)NC(=O)N4)NC5=CC=C(C=C5)S(=O)(=O)O

InChI

InChI=1S/C22H18N8O4S/c31-22-26-17-11-8-15(12-18(17)27-22)25-21-29-19(23-13-4-2-1-3-5-13)28-20(30-21)24-14-6-9-16(10-7-14)35(32,33)34/h1-12H,(H2,26,27,31)(H,32,33,34)(H3,23,24,25,28,29,30)

InChIKey

SNBLEXHGKRGCBO-UHFFFAOYSA-N

Compound name

4-[[4-anilino-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]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]+	491.12448	204.0
[M+Na]+	513.10642	212.5
[M-H]-	489.10992	209.7
[M+NH4]+	508.15102	204.4
[M+K]+	529.08036	203.1
[M+H-H2O]+	473.11446	194.0
[M+HCOO]-	535.11540	216.9
[M+CH3COO]-	549.13105	210.3
[M+Na-2H]-	511.09187	212.9
[M]+	490.11665	204.2
[M]-	490.11775	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.12448

204.0

[M+Na]+

513.10642

212.5

[M-H]-

489.10992

209.7

[M+NH4]+

508.15102

204.4

[M+K]+

529.08036

203.1

[M+H-H2O]+

473.11446

194.0

[M+HCOO]-

535.11540

216.9

[M+CH3COO]-

549.13105

210.3

[M+Na-2H]-

511.09187

212.9

[M]+

490.11665

204.2

[M]-

490.11775

204.2

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

1010686-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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