PubChemLite - Einecs 275-966-1 (C21H17ClN6O8S2)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=CC=CC=C3S(=O)(=O)O)S(=O)(=O)O)C4=NC(=NC(=N4)Cl)OC

InChI

InChI=1S/C21H17ClN6O8S2/c1-28(20-23-19(22)24-21(25-20)36-2)12-7-8-13-11(9-12)10-16(38(33,34)35)17(18(13)29)27-26-14-5-3-4-6-15(14)37(30,31)32/h3-10,29H,1-2H3,(H,30,31,32)(H,33,34,35)

InChIKey

XVLZWNIAFCJTOG-UHFFFAOYSA-N

Compound name

7-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic 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]+	581.03108	223.3
[M+Na]+	603.01302	230.6
[M-H]-	579.01652	230.3
[M+NH4]+	598.05762	223.7
[M+K]+	618.98696	226.2
[M+H-H2O]+	563.02106	214.3
[M+HCOO]-	625.02200	228.4
[M+CH3COO]-	639.03765	254.9
[M+Na-2H]-	600.99847	232.9
[M]+	580.02325	233.3
[M]-	580.02435	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.03108

223.3

[M+Na]+

603.01302

230.6

[M-H]-

579.01652

230.3

[M+NH4]+

598.05762

223.7

[M+K]+

618.98696

226.2

[M+H-H2O]+

563.02106

214.3

[M+HCOO]-

625.02200

228.4

[M+CH3COO]-

639.03765

254.9

[M+Na-2H]-

600.99847

232.9

[M]+

580.02325

233.3

[M]-

580.02435

233.3

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

Einecs 275-966-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe