CID 3624928

Benzoic acid (2-chloro-phenyl)-cyano-methyl ester

Structural Information

Molecular Formula
C15H10ClNO2
SMILES
C1=CC=C(C=C1)C(=O)OC(C#N)C2=CC=CC=C2Cl
InChI
InChI=1S/C15H10ClNO2/c16-13-9-5-4-8-12(13)14(10-17)19-15(18)11-6-2-1-3-7-11/h1-9,14H
InChIKey
DKVVGPYKLNKJKH-UHFFFAOYSA-N
Compound name
[(2-chlorophenyl)-cyanomethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.04 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04728 163.6
[M+Na]+ 294.02922 173.9
[M-H]- 270.03272 168.8
[M+NH4]+ 289.07382 178.5
[M+K]+ 310.00316 167.1
[M+H-H2O]+ 254.03726 150.5
[M+HCOO]- 316.03820 178.5
[M+CH3COO]- 330.05385 206.1
[M+Na-2H]- 292.01467 166.7
[M]+ 271.03945 160.9
[M]- 271.04055 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.