85631-80-7 (C21H16Cl2N6O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=CC3=C(C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)C(=C2)S(=O)(=O)O)OC)NC4=NC(=NC(=N4)Cl)Cl

InChI

InChI=1S/C21H16Cl2N6O10S3/c1-9-3-15(24-21-26-19(22)25-20(23)27-21)16(39-2)8-14(9)29-28-10-4-12-13(17(5-10)41(33,34)35)6-11(40(30,31)32)7-18(12)42(36,37)38/h3-8H,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,24,25,26,27)

InChIKey

OWRKXYVIWUQPQO-UHFFFAOYSA-N

Compound name

7-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-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]+	678.953976	235.2
[M+Na]+	700.935918	240.9
[M-H]-	676.939424	239.7
[M+NH4]+	695.980523	231.8
[M+K]+	716.909858	235.7
[M+H-H2O]+	660.943960	228.9
[M+HCOO]-	722.944901	229.7
[M+CH3COO]-	736.960551	264.7
[M+Na-2H]-	698.921366	248.0
[M]+	677.94615142	245.0
[M]-	677.94724858	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.953976

235.2

[M+Na]+

700.935918

240.9

[M-H]-

676.939424

239.7

[M+NH4]+

695.980523

231.8

[M+K]+

716.909858

235.7

[M+H-H2O]+

660.943960

228.9

[M+HCOO]-

722.944901

229.7

[M+CH3COO]-

736.960551

264.7

[M+Na-2H]-

698.921366

248.0

[M]+

677.94615142

245.0

[M]-

677.94724858

245.0

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

85631-80-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe