PubChemLite - Einecs 236-323-0 (C16H12N4O10S2)

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)N)O)O

InChI

InChI=1S/C16H12N4O10S2/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30)

InChIKey

ZZDLYKYIGJOAOW-UHFFFAOYSA-N

Compound name

5-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]+	485.00676	194.0
[M+Na]+	506.98870	197.2
[M-H]-	482.99220	197.1
[M+NH4]+	502.03330	197.8
[M+K]+	522.96264	188.8
[M+H-H2O]+	466.99674	189.5
[M+HCOO]-	528.99768	204.6
[M+CH3COO]-	543.01333	228.3
[M+Na-2H]-	504.97415	206.3
[M]+	483.99893	194.6
[M]-	484.00003	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.00676

194.0

[M+Na]+

506.98870

197.2

[M-H]-

482.99220

197.1

[M+NH4]+

502.03330

197.8

[M+K]+

522.96264

188.8

[M+H-H2O]+

466.99674

189.5

[M+HCOO]-

528.99768

204.6

[M+CH3COO]-

543.01333

228.3

[M+Na-2H]-

504.97415

206.3

[M]+

483.99893

194.6

[M]-

484.00003

194.6

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

Einecs 236-323-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe