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

388
Patents

156.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 135.6
[M+Na]+ 179.104258 140.4
[M-H]- 155.107764 137.1
[M+NH4]+ 174.148863 157.5
[M+K]+ 195.078198 139.4
[M+H-H2O]+ 139.112300 131.2
[M+HCOO]- 201.113241 153.9
[M+CH3COO]- 215.128891 173.3
[M+Na-2H]- 177.089706 140.2
[M]+ 156.11449142 131.2
[M]- 156.11558858 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