4882-79-5 (C24H17Cl2N7O8S2)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)C4=NC(=NC(=N4)Cl)Cl

InChI

InChI=1S/C24H17Cl2N7O8S2/c1-32(24-28-22(25)27-23(26)29-24)18-10-7-16(8-11-18)30-31-17-6-4-14(20(12-17)42(36,37)38)2-3-15-5-9-19(33(34)35)13-21(15)43(39,40)41/h2-13H,1H3,(H,36,37,38)(H,39,40,41)

InChIKey

GFVRIVRFXYYBIY-UHFFFAOYSA-N

Compound name

5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic 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]+	666.002976	238.4
[M+Na]+	687.984918	241.4
[M-H]-	663.988424	247.6
[M+NH4]+	683.029523	233.9
[M+K]+	703.958858	231.7
[M+H-H2O]+	647.992960	231.9
[M+HCOO]-	709.993901	240.9
[M+CH3COO]-	724.009551	260.1
[M+Na-2H]-	685.970366	248.9
[M]+	664.99515142	243.9
[M]-	664.99624858	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.002976

238.4

[M+Na]+

687.984918

241.4

[M-H]-

663.988424

247.6

[M+NH4]+

683.029523

233.9

[M+K]+

703.958858

231.7

[M+H-H2O]+

647.992960

231.9

[M+HCOO]-

709.993901

240.9

[M+CH3COO]-

724.009551

260.1

[M+Na-2H]-

685.970366

248.9

[M]+

664.99515142

243.9

[M]-

664.99624858

243.9

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

4882-79-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe