CID 10997650

Ethyl 1-cyanocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C10H15NO2
SMILES
CCOC(=O)C1(CCCCC1)C#N
InChI
InChI=1S/C10H15NO2/c1-2-13-9(12)10(8-11)6-4-3-5-7-10/h2-7H2,1H3
InChIKey
ZCBMUZAFIHZTSW-UHFFFAOYSA-N
Compound name
ethyl 1-cyanocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

91
Patents

181.11028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.117556 139.8
[M+Na]+ 204.099498 147.7
[M-H]- 180.103004 142.9
[M+NH4]+ 199.144103 159.5
[M+K]+ 220.073438 145.1
[M+H-H2O]+ 164.107540 128.6
[M+HCOO]- 226.108481 156.5
[M+CH3COO]- 240.124131 192.0
[M+Na-2H]- 202.084946 144.6
[M]+ 181.10973142 133.1
[M]- 181.11082858 133.1
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