CID 18417098

3-cyanocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
C1CC(CC(C1)C(=O)O)C#N
InChI
InChI=1S/C8H11NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-4H2,(H,10,11)
InChIKey
DZUSIUVUMQJGST-UHFFFAOYSA-N
Compound name
3-cyanocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

153.07898 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.086256 132.0
[M+Na]+ 176.068198 139.8
[M-H]- 152.071704 134.0
[M+NH4]+ 171.112803 150.3
[M+K]+ 192.042138 137.5
[M+H-H2O]+ 136.076240 120.8
[M+HCOO]- 198.077181 147.8
[M+CH3COO]- 212.092831 186.2
[M+Na-2H]- 174.053646 135.5
[M]+ 153.07843142 122.9
[M]- 153.07952858 122.9
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

patents stripe