CID 167720533

Methyl1-cyano-4,4-dimethylcyclohexane-1-carboxylate

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]+ 196.13321 142.1
[M+Na]+ 218.11515 151.5
[M-H]- 194.11865 145.9
[M+NH4]+ 213.15975 163.5
[M+K]+ 234.08909 148.5
[M+H-H2O]+ 178.12319 132.1
[M+HCOO]- 240.12413 158.6
[M+CH3COO]- 254.13978 195.5
[M+Na-2H]- 216.10060 147.1
[M]+ 195.12538 136.5
[M]- 195.12648 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.