PubChemLite - 881403-13-0 (C32H43FN4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H43FN4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38)35-34-25-28-26-37(30-18-15-14-16-19-30)36-32(28)27-21-23-29(33)24-22-27/h14-16,18-19,21-26H,2-13,17,20H2,1H3,(H,35,38)/b34-25+

InChIKey

JRBWNXHBHSOPPS-YQCHCMBFSA-N

Compound name

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

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]+	519.34938	234.7
[M+Na]+	541.33132	236.0
[M-H]-	517.33482	239.5
[M+NH4]+	536.37592	239.4
[M+K]+	557.30526	227.4
[M+H-H2O]+	501.33936	220.2
[M+HCOO]-	563.34030	254.3
[M+CH3COO]-	577.35595	254.2
[M+Na-2H]-	539.31677	230.7
[M]+	518.34155	238.7
[M]-	518.34265	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.34938

234.7

[M+Na]+

541.33132

236.0

[M-H]-

517.33482

239.5

[M+NH4]+

536.37592

239.4

[M+K]+

557.30526

227.4

[M+H-H2O]+

501.33936

220.2

[M+HCOO]-

563.34030

254.3

[M+CH3COO]-

577.35595

254.2

[M+Na-2H]-

539.31677

230.7

[M]+

518.34155

238.7

[M]-

518.34265

238.7

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

881403-13-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe