CID 3630855

Benzoic acid cyano-(4-fluoro-phenyl)-methyl ester

Structural Information

Molecular Formula
C15H10FNO2
SMILES
C1=CC=C(C=C1)C(=O)OC(C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H10FNO2/c16-13-8-6-11(7-9-13)14(10-17)19-15(18)12-4-2-1-3-5-12/h1-9,14H
InChIKey
PJIJVEYVUVAQII-UHFFFAOYSA-N
Compound name
[cyano-(4-fluorophenyl)methyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.06955 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07683 159.4
[M+Na]+ 278.05877 168.7
[M-H]- 254.06227 163.3
[M+NH4]+ 273.10337 173.9
[M+K]+ 294.03271 163.4
[M+H-H2O]+ 238.06681 144.6
[M+HCOO]- 300.06775 177.4
[M+CH3COO]- 314.08340 205.1
[M+Na-2H]- 276.04422 162.4
[M]+ 255.06900 153.6
[M]- 255.07010 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.