Schembl3184820 (C23H16N4O12S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)O)/C=C/C=C/3\C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b2-1+,17-3+

InChIKey

SFWSBBFIPHWMPI-ZBXWISFFSA-N

Compound name

(4E)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic 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]+	605.027876	230.4
[M+Na]+	627.009818	235.1
[M-H]-	603.013324	233.8
[M+NH4]+	622.054423	227.3
[M+K]+	642.983758	230.5
[M+H-H2O]+	587.017860	225.6
[M+HCOO]-	649.018801	230.8
[M+CH3COO]-	663.034451	241.9
[M+Na-2H]-	624.995266	208.0
[M]+	604.02005142	234.3
[M]-	604.02114858	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.027876

230.4

[M+Na]+

627.009818

235.1

[M-H]-

603.013324

233.8

[M+NH4]+

622.054423

227.3

[M+K]+

642.983758

230.5

[M+H-H2O]+

587.017860

225.6

[M+HCOO]-

649.018801

230.8

[M+CH3COO]-

663.034451

241.9

[M+Na-2H]-

624.995266

208.0

[M]+

604.02005142

234.3

[M]-

604.02114858

234.3

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

Schembl3184820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe