Schembl8596346 (C19H13ClN8O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)Cl)O)O

InChI

InChI=1S/C19H13ClN8O10S2/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25)

InChIKey

LHEVLMRYPUXYKU-UHFFFAOYSA-N

Compound name

5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2,7-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]+	612.995736	208.8
[M+Na]+	634.977678	218.9
[M-H]-	610.981184	207.0
[M+NH4]+	630.022283	213.9
[M+K]+	650.951618	207.9
[M+H-H2O]+	594.985720	195.7
[M+HCOO]-	656.986661	216.0
[M+CH3COO]-	671.002311	253.0
[M+Na-2H]-	632.963126	235.9
[M]+	611.98791142	250.6
[M]-	611.98900858	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.995736

208.8

[M+Na]+

634.977678

218.9

[M-H]-

610.981184

207.0

[M+NH4]+

630.022283

213.9

[M+K]+

650.951618

207.9

[M+H-H2O]+

594.985720

195.7

[M+HCOO]-

656.986661

216.0

[M+CH3COO]-

671.002311

253.0

[M+Na-2H]-

632.963126

235.9

[M]+

611.98791142

250.6

[M]-

611.98900858

250.6

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

Schembl8596346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe