PubChemLite - 133381-55-2 (C32H25FN4O)

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=C6F

InChI

InChI=1S/C32H25FN4O/c1-21(38)37-31(24-14-5-8-16-27(24)33)19-30(36-37)25-15-7-9-17-28(25)34-20-26-23-13-6-10-18-29(23)35-32(26)22-11-3-2-4-12-22/h2-18,20,31,35H,19H2,1H3

InChIKey

NJPVEXLMFXDVOA-UHFFFAOYSA-N

Compound name

1-[3-(2-fluorophenyl)-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]+	501.20851	222.9
[M+Na]+	523.19045	230.5
[M-H]-	499.19395	235.2
[M+NH4]+	518.23505	228.7
[M+K]+	539.16439	220.2
[M+H-H2O]+	483.19849	208.9
[M+HCOO]-	545.19943	240.9
[M+CH3COO]-	559.21508	230.1
[M+Na-2H]-	521.17590	219.4
[M]+	500.20068	221.8
[M]-	500.20178	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.20851

222.9

[M+Na]+

523.19045

230.5

[M-H]-

499.19395

235.2

[M+NH4]+

518.23505

228.7

[M+K]+

539.16439

220.2

[M+H-H2O]+

483.19849

208.9

[M+HCOO]-

545.19943

240.9

[M+CH3COO]-

559.21508

230.1

[M+Na-2H]-

521.17590

219.4

[M]+

500.20068

221.8

[M]-

500.20178

221.8

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

133381-55-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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