CID 87766

3-methylphenyl cyclohexanecarboxylate

Structural Information

Molecular Formula
C14H18O2
SMILES
CC1=CC(=CC=C1)OC(=O)C2CCCCC2
InChI
InChI=1S/C14H18O2/c1-11-6-5-9-13(10-11)16-14(15)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKey
WSOGYYKXYMIDJU-UHFFFAOYSA-N
Compound name
(3-methylphenyl) cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

218.13068 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.137956 149.9
[M+Na]+ 241.119898 154.3
[M-H]- 217.123404 155.7
[M+NH4]+ 236.164503 167.9
[M+K]+ 257.093838 152.1
[M+H-H2O]+ 201.127940 142.7
[M+HCOO]- 263.128881 169.6
[M+CH3COO]- 277.144531 187.6
[M+Na-2H]- 239.105346 153.0
[M]+ 218.13013142 146.5
[M]- 218.13122858 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

literature stripe

Patent stripe

patents stripe