CID 122359968

Rac-methyl (1s,4s)-4-(cyanomethyl)cyclohexane-1-carboxylate

Structural Information

Molecular Formula
C10H15NO2
SMILES
COC(=O)C1CCC(CC1)CC#N
InChI
InChI=1S/C10H15NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h8-9H,2-6H2,1H3
InChIKey
FMEGUWBRVKCVFA-UHFFFAOYSA-N
Compound name
methyl 4-(cyanomethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.11028 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.11756 138.6
[M+Na]+ 204.09950 146.1
[M-H]- 180.10300 141.5
[M+NH4]+ 199.14410 156.6
[M+K]+ 220.07344 144.0
[M+H-H2O]+ 164.10754 126.7
[M+HCOO]- 226.10848 155.2
[M+CH3COO]- 240.12413 193.4
[M+Na-2H]- 202.08495 141.7
[M]+ 181.10973 131.8
[M]- 181.11083 131.8
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.