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]+ 244.133206 157.1
[M+Na]+ 266.115148 165.0
[M-H]- 242.118654 162.1
[M+NH4]+ 261.159753 172.5
[M+K]+ 282.089088 160.1
[M+H-H2O]+ 226.123190 143.7
[M+HCOO]- 288.124131 173.3
[M+CH3COO]- 302.139781 204.0
[M+Na-2H]- 264.100596 158.9
[M]+ 243.12538142 149.6
[M]- 243.12647858 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