PubChemLite - Brn 1233315 (C31H22N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NN(C(=O)C2/C=C\3/C(=NN(C3=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H22N4O2/c36-30-26(28(22-13-5-1-6-14-22)32-34(30)24-17-9-3-10-18-24)21-27-29(23-15-7-2-8-16-23)33-35(31(27)37)25-19-11-4-12-20-25/h1-21,26H/b27-21-

InChIKey

FAOSAWSOYDVFQW-MEFGMAGPSA-N

Compound name

(4Z)-4-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one

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]+	483.18158	219.0
[M+Na]+	505.16352	226.1
[M-H]-	481.16702	232.8
[M+NH4]+	500.20812	222.6
[M+K]+	521.13746	216.1
[M+H-H2O]+	465.17156	204.3
[M+HCOO]-	527.17250	235.8
[M+CH3COO]-	541.18815	226.0
[M+Na-2H]-	503.14897	213.8
[M]+	482.17375	216.3
[M]-	482.17485	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18158

219.0

[M+Na]+

505.16352

226.1

[M-H]-

481.16702

232.8

[M+NH4]+

500.20812

222.6

[M+K]+

521.13746

216.1

[M+H-H2O]+

465.17156

204.3

[M+HCOO]-

527.17250

235.8

[M+CH3COO]-

541.18815

226.0

[M+Na-2H]-

503.14897

213.8

[M]+

482.17375

216.3

[M]-

482.17485

216.3

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

Brn 1233315

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe