CID 13697885

2-(1-methylcyclohexyl)acetic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1(CCCCC1)CC(=O)O
InChI
InChI=1S/C9H16O2/c1-9(7-8(10)11)5-3-2-4-6-9/h2-7H2,1H3,(H,10,11)
InChIKey
LTBPRPATSZONGJ-UHFFFAOYSA-N
Compound name
2-(1-methylcyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

342
Patents

156.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 135.6
[M+Na]+ 179.10426 140.4
[M-H]- 155.10776 137.1
[M+NH4]+ 174.14886 157.5
[M+K]+ 195.07820 139.4
[M+H-H2O]+ 139.11230 131.2
[M+HCOO]- 201.11324 153.9
[M+CH3COO]- 215.12889 173.3
[M+Na-2H]- 177.08971 140.2
[M]+ 156.11449 131.2
[M]- 156.11559 131.2
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