CID 22942568

Mechcaacp

Structural Information

Molecular Formula
C15H17NO2
SMILES
CC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H17NO2/c1-11-2-6-13(7-3-11)15(17)18-14-8-4-12(10-16)5-9-14/h4-5,8-9,11,13H,2-3,6-7H2,1H3
InChIKey
KUPORGFERMBXKS-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-methylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

243.12593 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 157.1
[M+Na]+ 266.11515 165.0
[M-H]- 242.11865 162.1
[M+NH4]+ 261.15975 172.5
[M+K]+ 282.08909 160.1
[M+H-H2O]+ 226.12319 143.7
[M+HCOO]- 288.12413 173.3
[M+CH3COO]- 302.13978 204.0
[M+Na-2H]- 264.10060 158.9
[M]+ 243.12538 149.6
[M]- 243.12648 149.6
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