PubChemLite - 35642-64-9 (C20H16ClN9O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)Cl)NC(=O)N)N=NC3=CC4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)

InChIKey

GFPPLTJOYVDEIS-UHFFFAOYSA-N

Compound name

7-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic 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]+	673.99434	225.1
[M+Na]+	695.97628	235.7
[M-H]-	671.97978	222.7
[M+NH4]+	691.02088	229.4
[M+K]+	711.95022	223.9
[M+H-H2O]+	655.98432	210.6
[M+HCOO]-	717.98526	231.1
[M+CH3COO]-	732.00091	234.9
[M+Na-2H]-	693.96173	244.9
[M]+	672.98651	259.8
[M]-	672.98761	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.99434

225.1

[M+Na]+

695.97628

235.7

[M-H]-

671.97978

222.7

[M+NH4]+

691.02088

229.4

[M+K]+

711.95022

223.9

[M+H-H2O]+

655.98432

210.6

[M+HCOO]-

717.98526

231.1

[M+CH3COO]-

732.00091

234.9

[M+Na-2H]-

693.96173

244.9

[M]+

672.98651

259.8

[M]-

672.98761

259.8

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

35642-64-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe