PubChemLite - 64137-48-0 (C23H18N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)O)/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C

InChI

InChI=1S/C23H18N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,24H,1-2H3,(H,30,31)(H,32,33)/b19-11-

InChIKey

QCYJUMSSPJLBSQ-ODLFYWEKSA-N

Compound name

4-[4-[(Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic 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]+	447.12990	202.7
[M+Na]+	469.11184	211.2
[M-H]-	445.11534	209.2
[M+NH4]+	464.15644	207.4
[M+K]+	485.08578	204.8
[M+H-H2O]+	429.11988	193.2
[M+HCOO]-	491.12082	216.6
[M+CH3COO]-	505.13647	226.1
[M+Na-2H]-	467.09729	195.7
[M]+	446.12207	203.4
[M]-	446.12317	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12990

202.7

[M+Na]+

469.11184

211.2

[M-H]-

445.11534

209.2

[M+NH4]+

464.15644

207.4

[M+K]+

485.08578

204.8

[M+H-H2O]+

429.11988

193.2

[M+HCOO]-

491.12082

216.6

[M+CH3COO]-

505.13647

226.1

[M+Na-2H]-

467.09729

195.7

[M]+

446.12207

203.4

[M]-

446.12317

203.4

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

64137-48-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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