CID 75486

Cyclohexyl benzoate

Structural Information

Molecular Formula
C13H16O2
SMILES
C1CCC(CC1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKey
DQZKGSRJOUYVPL-UHFFFAOYSA-N
Compound name
cyclohexyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5966
Patents

204.11504 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 145.8
[M+Na]+ 227.104258 149.7
[M-H]- 203.107764 151.3
[M+NH4]+ 222.148863 164.0
[M+K]+ 243.078198 147.7
[M+H-H2O]+ 187.112300 138.6
[M+HCOO]- 249.113241 165.9
[M+CH3COO]- 263.128891 183.5
[M+Na-2H]- 225.089706 150.1
[M]+ 204.11449142 141.6
[M]- 204.11558858 141.6
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