CID 7169

Phenyl benzoate

Structural Information

Molecular Formula
C13H10O2
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2
InChI
InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
InChIKey
FCJSHPDYVMKCHI-UHFFFAOYSA-N
Compound name
phenyl benzoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

50
References

23967
Patents

198.06808 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07536 141.2
[M+Na]+ 221.05730 148.3
[M-H]- 197.06080 148.0
[M+NH4]+ 216.10190 160.0
[M+K]+ 237.03124 145.7
[M+H-H2O]+ 181.06534 134.1
[M+HCOO]- 243.06628 165.7
[M+CH3COO]- 257.08193 182.5
[M+Na-2H]- 219.04275 148.7
[M]+ 198.06753 141.4
[M]- 198.06863 141.4
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