CID 222433

2,6-dimethylphenyl benzoate

Structural Information

Molecular Formula
C15H14O2
SMILES
CC1=C(C(=CC=C1)C)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H14O2/c1-11-7-6-8-12(2)14(11)17-15(16)13-9-4-3-5-10-13/h3-10H,1-2H3
InChIKey
RSEQZAFEVVCITH-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

226.09938 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.106656 149.4
[M+Na]+ 249.088598 157.5
[M-H]- 225.092104 156.6
[M+NH4]+ 244.133203 167.7
[M+K]+ 265.062538 154.5
[M+H-H2O]+ 209.096640 142.3
[M+HCOO]- 271.097581 173.2
[M+CH3COO]- 285.113231 190.7
[M+Na-2H]- 247.074046 154.4
[M]+ 226.09883142 151.1
[M]- 226.09992858 151.1
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