PubChemLite - 133381-56-3 (C33H27FN4O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=NC4=CC=CC=C4C5=NN(C(C5)C6=CC=CC=C6F)C(=O)C

InChI

InChI=1S/C33H27FN4O/c1-21-15-17-23(18-16-21)33-27(24-9-4-8-14-30(24)36-33)20-35-29-13-7-5-11-26(29)31-19-32(38(37-31)22(2)39)25-10-3-6-12-28(25)34/h3-18,20,32,36H,19H2,1-2H3

InChIKey

FQAQCDNEEZIXNV-UHFFFAOYSA-N

Compound name

1-[3-(2-fluorophenyl)-5-[2-[[2-(4-methylphenyl)-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]+	515.22418	228.4
[M+Na]+	537.20612	236.4
[M-H]-	513.20962	240.9
[M+NH4]+	532.25072	233.9
[M+K]+	553.18006	225.9
[M+H-H2O]+	497.21416	214.4
[M+HCOO]-	559.21510	246.0
[M+CH3COO]-	573.23075	235.4
[M+Na-2H]-	535.19157	223.6
[M]+	514.21635	228.1
[M]-	514.21745	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.22418

228.4

[M+Na]+

537.20612

236.4

[M-H]-

513.20962

240.9

[M+NH4]+

532.25072

233.9

[M+K]+

553.18006

225.9

[M+H-H2O]+

497.21416

214.4

[M+HCOO]-

559.21510

246.0

[M+CH3COO]-

573.23075

235.4

[M+Na-2H]-

535.19157

223.6

[M]+

514.21635

228.1

[M]-

514.21745

228.1

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

133381-56-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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