CID 347761

4-chlorophenyl benzoate

Structural Information

Molecular Formula
C13H9ClO2
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H9ClO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKey
JKSIXXOEIXUYFW-UHFFFAOYSA-N
Compound name
(4-chlorophenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

232.02911 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.036386 146.9
[M+Na]+ 255.018328 155.8
[M-H]- 231.021834 153.8
[M+NH4]+ 250.062933 165.5
[M+K]+ 270.992268 151.3
[M+H-H2O]+ 215.026370 140.7
[M+HCOO]- 277.027311 166.8
[M+CH3COO]- 291.042961 187.4
[M+Na-2H]- 253.003776 153.2
[M]+ 232.02856142 149.8
[M]- 232.02965858 149.8
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

patents stripe