CID 14993611

86776-54-7

Structural Information

Molecular Formula

C₂₁H₂₂FNO₂

SMILES

CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F

InChI

InChI=1S/C21H22FNO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)21(24)25-19-13-12-18(15-23)20(22)14-19/h8-14H,2-7H2,1H3

InChIKey

BJTUQNRKEMWBHS-UHFFFAOYSA-N

Compound name

(4-cyano-3-fluorophenyl) 4-heptylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 339.16345 Da
Monoisotopic Mass: 6.7
XlogP (predicted)

Profile

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]+	340.170726	181.6
[M+Na]+	362.152668	190.4
[M-H]-	338.156174	185.2
[M+NH4]+	357.197273	193.7
[M+K]+	378.126608	183.7
[M+H-H2O]+	322.160710	166.1
[M+HCOO]-	384.161651	198.7
[M+CH3COO]-	398.177301	222.4
[M+Na-2H]-	360.138116	181.6
[M]+	339.16290142	179.0
[M]-	339.16399858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe