CID 11182833

Methyl 1-cyanocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C9H13NO2
SMILES
COC(=O)C1(CCCCC1)C#N
InChI
InChI=1S/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3
InChIKey
PVFHKRCUWUPRFA-UHFFFAOYSA-N
Compound name
methyl 1-cyanocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

167.09464 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 135.9
[M+Na]+ 190.08386 144.1
[M-H]- 166.08736 139.1
[M+NH4]+ 185.12846 156.1
[M+K]+ 206.05780 141.8
[M+H-H2O]+ 150.09190 124.9
[M+HCOO]- 212.09284 152.9
[M+CH3COO]- 226.10849 189.3
[M+Na-2H]- 188.06931 141.1
[M]+ 167.09409 128.8
[M]- 167.09519 128.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe