CID 3616945

2-(4-methylcyclohexyl)acetic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1CCC(CC1)CC(=O)O
InChI
InChI=1S/C9H16O2/c1-7-2-4-8(5-3-7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKey
OQZGYMRYZAKXAF-UHFFFAOYSA-N
Compound name
2-(4-methylcyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

876
Patents

156.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 135.0
[M+Na]+ 179.104258 139.8
[M-H]- 155.107764 136.5
[M+NH4]+ 174.148863 155.2
[M+K]+ 195.078198 138.6
[M+H-H2O]+ 139.112300 129.9
[M+HCOO]- 201.113241 153.3
[M+CH3COO]- 215.128891 174.9
[M+Na-2H]- 177.089706 137.8
[M]+ 156.11449142 130.6
[M]- 156.11558858 130.6
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