PubChemLite - Antipyrylazo iii (C32H28N8O10S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(N(N(C5=O)C6=CC=CC=C6)C)C)O)O

InChI

InChI=1S/C32H28N8O10S2/c1-17-25(31(43)39(37(17)3)20-11-7-5-8-12-20)33-35-27-22(51(45,46)47)15-19-16-23(52(48,49)50)28(30(42)24(19)29(27)41)36-34-26-18(2)38(4)40(32(26)44)21-13-9-6-10-14-21/h5-16,41-42H,1-4H3,(H,45,46,47)(H,48,49,50)

InChIKey

SZVOKPKIXYMQHL-UHFFFAOYSA-N

Compound name

3,6-bis[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4,5-dihydroxynaphthalene-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]+	749.14424	253.1
[M+Na]+	771.12618	267.5
[M-H]-	747.12968	253.3
[M+NH4]+	766.17078	258.7
[M+K]+	787.10012	254.7
[M+H-H2O]+	731.13422	237.1
[M+HCOO]-	793.13516	259.8
[M+CH3COO]-	807.15081	262.9
[M+Na-2H]-	769.11163	262.1
[M]+	748.13641	288.0
[M]-	748.13751	288.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.14424

253.1

[M+Na]+

771.12618

267.5

[M-H]-

747.12968

253.3

[M+NH4]+

766.17078

258.7

[M+K]+

787.10012

254.7

[M+H-H2O]+

731.13422

237.1

[M+HCOO]-

793.13516

259.8

[M+CH3COO]-

807.15081

262.9

[M+Na-2H]-

769.11163

262.1

[M]+

748.13641

288.0

[M]-

748.13751

288.0

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

Antipyrylazo iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe