PubChemLite - 24704-54-9 (C23H20N4O8S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20N4O8S2/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35/h3-13,24H,1-2H3,(H,30,31,32)(H,33,34,35)

InChIKey

AFWKVJIONUPCNY-UHFFFAOYSA-N

Compound name

4-[5-methyl-4-[3-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-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]+	545.07955	228.6
[M+Na]+	567.06149	237.8
[M-H]-	543.06499	234.7
[M+NH4]+	562.10609	230.6
[M+K]+	583.03543	230.0
[M+H-H2O]+	527.06953	222.8
[M+HCOO]-	589.07047	233.0
[M+CH3COO]-	603.08612	234.6
[M+Na-2H]-	565.04694	225.1
[M]+	544.07172	233.1
[M]-	544.07282	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.07955

228.6

[M+Na]+

567.06149

237.8

[M-H]-

543.06499

234.7

[M+NH4]+

562.10609

230.6

[M+K]+

583.03543

230.0

[M+H-H2O]+

527.06953

222.8

[M+HCOO]-

589.07047

233.0

[M+CH3COO]-

603.08612

234.6

[M+Na-2H]-

565.04694

225.1

[M]+

544.07172

233.1

[M]-

544.07282

233.1

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

24704-54-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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