PubChemLite - Dtxsid40890104 (C18H16Cl2N8O9S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=C(C(=C(C1=O)N=NC2=C(C=C(C(=C2)NC3=NC(=NC(=N3)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)C)C(=O)N)O

InChI

InChI=1S/C18H16Cl2N8O9S2/c1-3-28-14(30)11(13(21)29)6(2)12(15(28)31)27-26-8-4-7(22-18-24-16(19)23-17(20)25-18)9(38(32,33)34)5-10(8)39(35,36)37/h4-5,30H,3H2,1-2H3,(H2,21,29)(H,32,33,34)(H,35,36,37)(H,22,23,24,25)

InChIKey

DJFRYVBMXYGMAV-UHFFFAOYSA-N

Compound name

4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxopyridin-3-yl)diazenyl]-6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzene-1,3-disulfonic 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]+	622.99318	228.1
[M+Na]+	644.97512	235.4
[M-H]-	620.97862	232.5
[M+NH4]+	640.01972	224.7
[M+K]+	660.94906	229.9
[M+H-H2O]+	604.98316	220.8
[M+HCOO]-	666.98410	227.8
[M+CH3COO]-	680.99975	263.1
[M+Na-2H]-	642.96057	218.8
[M]+	621.98535	236.7
[M]-	621.98645	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.99318

228.1

[M+Na]+

644.97512

235.4

[M-H]-

620.97862

232.5

[M+NH4]+

640.01972

224.7

[M+K]+

660.94906

229.9

[M+H-H2O]+

604.98316

220.8

[M+HCOO]-

666.98410

227.8

[M+CH3COO]-

680.99975

263.1

[M+Na-2H]-

642.96057

218.8

[M]+

621.98535

236.7

[M]-

621.98645

236.7

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

Dtxsid40890104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe