CID 11073797

133481-09-1

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1CCC(CC1)(CC(=O)O)C#N
InChI
InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)
InChIKey
YGFXLCAKCKPSQQ-UHFFFAOYSA-N
Compound name
2-(1-cyanocyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

167.09464 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 137.4
[M+Na]+ 190.08386 145.2
[M-H]- 166.08736 139.3
[M+NH4]+ 185.12846 156.8
[M+K]+ 206.05780 142.0
[M+H-H2O]+ 150.09190 126.6
[M+HCOO]- 212.09284 153.0
[M+CH3COO]- 226.10849 187.5
[M+Na-2H]- 188.06931 142.0
[M]+ 167.09409 128.7
[M]- 167.09519 128.7
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