129009-88-7 (C21H16Cl2N6O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C21H16Cl2N6O10S3/c22-19-25-20(23)27-21(26-19)24-13-3-6-15-11(9-13)10-16(41(33,34)35)17(18(15)30)29-28-12-1-4-14(5-2-12)40(31,32)8-7-39-42(36,37)38/h1-6,9-10,30H,7-8H2,(H,33,34,35)(H,36,37,38)(H,24,25,26,27)

InChIKey

BJJRJZZIYBKBTE-UHFFFAOYSA-N

Compound name

7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]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]+	678.953976	232.3
[M+Na]+	700.935918	237.2
[M-H]-	676.939424	236.3
[M+NH4]+	695.980523	228.7
[M+K]+	716.909858	231.6
[M+H-H2O]+	660.943960	225.9
[M+HCOO]-	722.944901	227.2
[M+CH3COO]-	736.960551	261.9
[M+Na-2H]-	698.921366	246.5
[M]+	677.94615142	241.4
[M]-	677.94724858	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.953976

232.3

[M+Na]+

700.935918

237.2

[M-H]-

676.939424

236.3

[M+NH4]+

695.980523

228.7

[M+K]+

716.909858

231.6

[M+H-H2O]+

660.943960

225.9

[M+HCOO]-

722.944901

227.2

[M+CH3COO]-

736.960551

261.9

[M+Na-2H]-

698.921366

246.5

[M]+

677.94615142

241.4

[M]-

677.94724858

241.4

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

129009-88-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe