PubChemLite - Amacid chrome green s (C16H9ClN6O6S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C(C3=C2C(=C1)NN=N3)N=NC4=C(C(=CC(=C4)[N+](=O)[O-])Cl)O)S(=O)(=O)O

InChI

InChI=1S/C16H9ClN6O6S/c17-9-4-7(23(25)26)5-12(16(9)24)19-18-11-6-13(30(27,28)29)8-2-1-3-10-14(8)15(11)21-22-20-10/h1-6,24H,(H,20,21)(H,27,28,29)

InChIKey

DCOVSEQSTYJJGF-UHFFFAOYSA-N

Compound name

6-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-2,3,4-triazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-8-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]+	449.00655	190.6
[M+Na]+	470.98849	197.8
[M-H]-	446.99199	193.8
[M+NH4]+	466.03309	196.3
[M+K]+	486.96243	188.2
[M+H-H2O]+	430.99653	186.5
[M+HCOO]-	492.99747	199.4
[M+CH3COO]-	507.01312	223.0
[M+Na-2H]-	468.97394	203.5
[M]+	447.99872	194.1
[M]-	447.99982	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.00655

190.6

[M+Na]+

470.98849

197.8

[M-H]-

446.99199

193.8

[M+NH4]+

466.03309

196.3

[M+K]+

486.96243

188.2

[M+H-H2O]+

430.99653

186.5

[M+HCOO]-

492.99747

199.4

[M+CH3COO]-

507.01312

223.0

[M+Na-2H]-

468.97394

203.5

[M]+

447.99872

194.1

[M]-

447.99982

194.1

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

Amacid chrome green s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe