CID 167720533

2913241-41-3

Structural Information

Molecular Formula
C11H17NO2
SMILES
CC1(CCC(CC1)(C#N)C(=O)OC)C
InChI
InChI=1S/C11H17NO2/c1-10(2)4-6-11(8-12,7-5-10)9(13)14-3/h4-7H2,1-3H3
InChIKey
HTLHQIQXARECBI-UHFFFAOYSA-N
Compound name
methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.12593 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.133206 142.1
[M+Na]+ 218.115148 151.5
[M-H]- 194.118654 145.9
[M+NH4]+ 213.159753 163.5
[M+K]+ 234.089088 148.5
[M+H-H2O]+ 178.123190 132.1
[M+HCOO]- 240.124131 158.6
[M+CH3COO]- 254.139781 195.5
[M+Na-2H]- 216.100596 147.1
[M]+ 195.12538142 136.5
[M]- 195.12647858 136.5
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

No patent data available for this compound.