PubChemLite - Einecs 259-196-3 (C25H20ClN3O13S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C3=C(C=CC(=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)S(=O)(=O)CCCl)O)S(=O)(=O)O

InChI

InChI=1S/C25H20ClN3O13S4/c26-10-11-43(32,33)15-5-3-4-14(12-15)25(31)27-18-8-9-19(44(34,35)36)16-13-21(46(40,41)42)23(24(30)22(16)18)29-28-17-6-1-2-7-20(17)45(37,38)39/h1-9,12-13,30H,10-11H2,(H,27,31)(H,34,35,36)(H,37,38,39)(H,40,41,42)

InChIKey

HAYRGMPWYJSHBP-UHFFFAOYSA-N

Compound name

4-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-1,7-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]+	733.96398	220.6
[M+Na]+	755.94592	234.3
[M-H]-	731.94942	224.5
[M+NH4]+	750.99052	227.3
[M+K]+	771.91986	220.2
[M+H-H2O]+	715.95396	209.0
[M+HCOO]-	777.95490	229.3
[M+CH3COO]-	791.97055	268.7
[M+Na-2H]-	753.93137	243.2
[M]+	732.95615	255.3
[M]-	732.95725	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.96398

220.6

[M+Na]+

755.94592

234.3

[M-H]-

731.94942

224.5

[M+NH4]+

750.99052

227.3

[M+K]+

771.91986

220.2

[M+H-H2O]+

715.95396

209.0

[M+HCOO]-

777.95490

229.3

[M+CH3COO]-

791.97055

268.7

[M+Na-2H]-

753.93137

243.2

[M]+

732.95615

255.3

[M]-

732.95725

255.3

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

Einecs 259-196-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe