PubChemLite - Carboxyarsenazo (C23H17AsN4O13S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C(=C(C3=C2O)O)N=NC4=CC=CC=C4[As](=O)(O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C23H17AsN4O13S2/c29-21-18-11(9-16(42(36,37)38)19(21)27-25-14-7-3-1-5-12(14)23(31)32)10-17(43(39,40)41)20(22(18)30)28-26-15-8-4-2-6-13(15)24(33,34)35/h1-10,29-30H,(H,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)

InChIKey

RZYBKUZTYOBWAB-UHFFFAOYSA-N

Compound name

2-[[7-[(2-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic 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]+	696.95223	235.6
[M+Na]+	718.93417	245.4
[M-H]-	694.93767	237.1
[M+NH4]+	713.97877	240.3
[M+K]+	734.90811	234.6
[M+H-H2O]+	678.94221	220.3
[M+HCOO]-	740.94315	242.0
[M+CH3COO]-	754.95880	267.1
[M+Na-2H]-	716.91962	258.9
[M]+	695.94440	263.9
[M]-	695.94550	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.95223

235.6

[M+Na]+

718.93417

245.4

[M-H]-

694.93767

237.1

[M+NH4]+

713.97877

240.3

[M+K]+

734.90811

234.6

[M+H-H2O]+

678.94221

220.3

[M+HCOO]-

740.94315

242.0

[M+CH3COO]-

754.95880

267.1

[M+Na-2H]-

716.91962

258.9

[M]+

695.94440

263.9

[M]-

695.94550

263.9

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

Carboxyarsenazo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe