PubChemLite - 133381-50-7 (C27H23FN4O)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2N1)C=NC3=CC=CC=C3C4=NN(C(C4)C5=CC=CC=C5F)C(=O)C

InChI

InChI=1S/C27H23FN4O/c1-17-22(19-9-4-8-14-25(19)30-17)16-29-24-13-7-5-11-21(24)26-15-27(32(31-26)18(2)33)20-10-3-6-12-23(20)28/h3-14,16,27,30H,15H2,1-2H3

InChIKey

ZKNOBOGMZNQYCW-UHFFFAOYSA-N

Compound name

1-[3-(2-fluorophenyl)-5-[2-[(2-methyl-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]+	439.19286	207.8
[M+Na]+	461.17480	216.9
[M-H]-	437.17830	217.8
[M+NH4]+	456.21940	217.2
[M+K]+	477.14874	207.8
[M+H-H2O]+	421.18284	195.5
[M+HCOO]-	483.18378	226.9
[M+CH3COO]-	497.19943	216.6
[M+Na-2H]-	459.16025	204.9
[M]+	438.18503	208.1
[M]-	438.18613	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.19286

207.8

[M+Na]+

461.17480

216.9

[M-H]-

437.17830

217.8

[M+NH4]+

456.21940

217.2

[M+K]+

477.14874

207.8

[M+H-H2O]+

421.18284

195.5

[M+HCOO]-

483.18378

226.9

[M+CH3COO]-

497.19943

216.6

[M+Na-2H]-

459.16025

204.9

[M]+

438.18503

208.1

[M]-

438.18613

208.1

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

133381-50-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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