PubChemLite - 133381-51-8 (C33H28N4O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C(CC(=N1)C2=CC=CC=C2N=CC3=C(NC4=CC=CC=C43)C5=CC=CC=C5)C6=CC=CC=C6OC

InChI

InChI=1S/C33H28N4O2/c1-22(38)37-31(26-16-8-11-19-32(26)39-2)20-30(36-37)25-15-7-9-17-28(25)34-21-27-24-14-6-10-18-29(24)35-33(27)23-12-4-3-5-13-23/h3-19,21,31,35H,20H2,1-2H3

InChIKey

BUPAWZFXAIOTPC-UHFFFAOYSA-N

Compound name

1-[3-(2-methoxyphenyl)-5-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone

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]+	513.22853	226.5
[M+Na]+	535.21047	233.1
[M-H]-	511.21397	240.0
[M+NH4]+	530.25507	231.7
[M+K]+	551.18441	224.1
[M+H-H2O]+	495.21851	213.1
[M+HCOO]-	557.21945	245.3
[M+CH3COO]-	571.23510	233.6
[M+Na-2H]-	533.19592	223.2
[M]+	512.22070	227.7
[M]-	512.22180	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.22853

226.5

[M+Na]+

535.21047

233.1

[M-H]-

511.21397

240.0

[M+NH4]+

530.25507

231.7

[M+K]+

551.18441

224.1

[M+H-H2O]+

495.21851

213.1

[M+HCOO]-

557.21945

245.3

[M+CH3COO]-

571.23510

233.6

[M+Na-2H]-

533.19592

223.2

[M]+

512.22070

227.7

[M]-

512.22180

227.7

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

133381-51-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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