CID 69231

O-tolyl benzoate

Structural Information

Molecular Formula
C14H12O2
SMILES
CC1=CC=CC=C1OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H12O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h2-10H,1H3
InChIKey
YPMKPCAILYDVBN-UHFFFAOYSA-N
Compound name
(2-methylphenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

281
Patents

212.08372 Da
Monoisotopic Mass

3.3
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

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