CID 11962

P-tolyl benzoate

Structural Information

Molecular Formula
C14H12O2
SMILES
CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
LLRZUDIHEZXFGV-UHFFFAOYSA-N
Compound name
(4-methylphenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

506
Patents

212.08372 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09100 146.3
[M+Na]+ 235.07294 161.5
[M+NH4]+ 230.11754 155.6
[M+K]+ 251.04688 153.7
[M-H]- 211.07644 151.1
[M+Na-2H]- 233.05839 156.6
[M]+ 212.08317 150.0
[M]- 212.08427 150.0
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