71130-67-1 (C20H12Cl3N5O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O

InChI

InChI=1S/C20H12Cl3N5O9S3/c21-17-18(22)25-20(23)26-19(17)24-9-1-3-10(4-2-9)27-28-11-5-13-14(15(6-11)39(32,33)34)7-12(38(29,30)31)8-16(13)40(35,36)37/h1-8H,(H,24,25,26)(H,29,30,31)(H,32,33,34)(H,35,36,37)

InChIKey

ACQHNCUFSICMOJ-UHFFFAOYSA-N

Compound name

7-[[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-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]+	667.893576	227.7
[M+Na]+	689.875518	233.9
[M-H]-	665.879024	232.8
[M+NH4]+	684.920123	226.7
[M+K]+	705.849458	228.7
[M+H-H2O]+	649.883560	223.0
[M+HCOO]-	711.884501	219.3
[M+CH3COO]-	725.900151	258.9
[M+Na-2H]-	687.860966	239.7
[M]+	666.88575142	236.1
[M]-	666.88684858	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.893576

227.7

[M+Na]+

689.875518

233.9

[M-H]-

665.879024

232.8

[M+NH4]+

684.920123

226.7

[M+K]+

705.849458

228.7

[M+H-H2O]+

649.883560

223.0

[M+HCOO]-

711.884501

219.3

[M+CH3COO]-

725.900151

258.9

[M+Na-2H]-

687.860966

239.7

[M]+

666.88575142

236.1

[M]-

666.88684858

236.1

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

71130-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe