CID 226938

Cyclohexyl 2-methylbenzoate

Structural Information

Molecular Formula
C14H18O2
SMILES
CC1=CC=CC=C1C(=O)OC2CCCCC2
InChI
InChI=1S/C14H18O2/c1-11-7-5-6-10-13(11)14(15)16-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3
InChIKey
KKKVYPZSZCHWFW-UHFFFAOYSA-N
Compound name
cyclohexyl 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

218.13068 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13796 149.9
[M+Na]+ 241.11990 154.3
[M-H]- 217.12340 155.7
[M+NH4]+ 236.16450 167.9
[M+K]+ 257.09384 152.1
[M+H-H2O]+ 201.12794 142.7
[M+HCOO]- 263.12888 169.6
[M+CH3COO]- 277.14453 187.6
[M+Na-2H]- 239.10535 153.0
[M]+ 218.13013 146.5
[M]- 218.13123 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe