PubChemLite - Dtxsid20885573 (C21H18N4O8S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1C=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)C4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,18H,1-2H3,(H,28,29,30)(H,31,32,33)

InChIKey

PTOFMVRVTDBZKK-UHFFFAOYSA-N

Compound name

4-[3-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic 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]+	519.06388	221.0
[M+Na]+	541.04582	230.5
[M-H]-	517.04932	228.3
[M+NH4]+	536.09042	224.7
[M+K]+	557.01976	224.4
[M+H-H2O]+	501.05386	215.3
[M+HCOO]-	563.05480	226.0
[M+CH3COO]-	577.07045	232.3
[M+Na-2H]-	539.03127	217.9
[M]+	518.05605	226.2
[M]-	518.05715	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.06388

221.0

[M+Na]+

541.04582

230.5

[M-H]-

517.04932

228.3

[M+NH4]+

536.09042

224.7

[M+K]+

557.01976

224.4

[M+H-H2O]+

501.05386

215.3

[M+HCOO]-

563.05480

226.0

[M+CH3COO]-

577.07045

232.3

[M+Na-2H]-

539.03127

217.9

[M]+

518.05605

226.2

[M]-

518.05715

226.2

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

Dtxsid20885573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe