PubChemLite - 76213-76-8 (C20H14Cl2N8O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)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/C20H14Cl2N8O10S3/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)(H,24,26,27,28)

InChIKey

JGHYLRKFEBSKQG-UHFFFAOYSA-N

Compound name

7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]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]+	692.94448	209.7
[M+Na]+	714.92642	221.1
[M-H]-	690.92992	207.9
[M+NH4]+	709.97102	214.4
[M+K]+	730.90036	207.9
[M+H-H2O]+	674.93446	196.2
[M+HCOO]-	736.93540	216.5
[M+CH3COO]-	750.95105	270.8
[M+Na-2H]-	712.91187	229.4
[M]+	691.93665	243.0
[M]-	691.93775	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.94448

209.7

[M+Na]+

714.92642

221.1

[M-H]-

690.92992

207.9

[M+NH4]+

709.97102

214.4

[M+K]+

730.90036

207.9

[M+H-H2O]+

674.93446

196.2

[M+HCOO]-

736.93540

216.5

[M+CH3COO]-

750.95105

270.8

[M+Na-2H]-

712.91187

229.4

[M]+

691.93665

243.0

[M]-

691.93775

243.0

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

76213-76-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe