PubChemLite - 881659-50-3 (C30H39FN4O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)N/N=C/C1=CN(N=C1C2=CC=C(C=C2)F)C3=CC=CC=C3

InChI

InChI=1S/C30H39FN4O/c1-2-3-4-5-6-7-8-9-10-11-15-18-29(36)33-32-23-26-24-35(28-16-13-12-14-17-28)34-30(26)25-19-21-27(31)22-20-25/h12-14,16-17,19-24H,2-11,15,18H2,1H3,(H,33,36)/b32-23+

InChIKey

MCJFIFKCKLEWNR-AWSUPERCSA-N

Compound name

N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide

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]+	491.31808	226.3
[M+Na]+	513.30002	228.5
[M-H]-	489.30352	231.6
[M+NH4]+	508.34462	232.2
[M+K]+	529.27396	220.4
[M+H-H2O]+	473.30806	212.2
[M+HCOO]-	535.30900	246.6
[M+CH3COO]-	549.32465	248.5
[M+Na-2H]-	511.28547	223.4
[M]+	490.31025	229.7
[M]-	490.31135	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.31808

226.3

[M+Na]+

513.30002

228.5

[M-H]-

489.30352

231.6

[M+NH4]+

508.34462

232.2

[M+K]+

529.27396

220.4

[M+H-H2O]+

473.30806

212.2

[M+HCOO]-

535.30900

246.6

[M+CH3COO]-

549.32465

248.5

[M+Na-2H]-

511.28547

223.4

[M]+

490.31025

229.7

[M]-

490.31135

229.7

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

881659-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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