PubChemLite - Dtxsid5068653 (C21H18N4O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)C=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C

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/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33)

InChIKey

UMEYRAKVIDOKMU-UHFFFAOYSA-N

Compound name

4-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-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	220.9
[M+Na]+	541.04582	230.7
[M-H]-	517.04932	227.3
[M+NH4]+	536.09042	224.0
[M+K]+	557.01976	223.7
[M+H-H2O]+	501.05386	215.3
[M+HCOO]-	563.05480	225.8
[M+CH3COO]-	577.07045	230.3
[M+Na-2H]-	539.03127	218.2
[M]+	518.05605	225.6
[M]-	518.05715	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.06388

220.9

[M+Na]+

541.04582

230.7

[M-H]-

517.04932

227.3

[M+NH4]+

536.09042

224.0

[M+K]+

557.01976

223.7

[M+H-H2O]+

501.05386

215.3

[M+HCOO]-

563.05480

225.8

[M+CH3COO]-

577.07045

230.3

[M+Na-2H]-

539.03127

218.2

[M]+

518.05605

225.6

[M]-

518.05715

225.6

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

Dtxsid5068653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe