CID 83669089

Trans-4-(cyanomethyl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1CC(CCC1CC#N)C(=O)O
InChI
InChI=1S/C9H13NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h7-8H,1-5H2,(H,11,12)
InChIKey
KGVMMEPISGEXJS-UHFFFAOYSA-N
Compound name
4-(cyanomethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

167.09464 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 136.0
[M+Na]+ 190.08386 143.4
[M-H]- 166.08736 137.7
[M+NH4]+ 185.12846 153.8
[M+K]+ 206.05780 140.8
[M+H-H2O]+ 150.09190 124.5
[M+HCOO]- 212.09284 151.5
[M+CH3COO]- 226.10849 188.9
[M+Na-2H]- 188.06931 139.0
[M]+ 167.09409 127.2
[M]- 167.09519 127.2
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