CID 21872116

3,5-dimethylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1CC(CC(C1)C(=O)O)C
InChI
InChI=1S/C9H16O2/c1-6-3-7(2)5-8(4-6)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKey
IBKKIFZBAGGCTR-UHFFFAOYSA-N
Compound name
3,5-dimethylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

156.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 134.1
[M+Na]+ 179.10426 139.9
[M-H]- 155.10776 136.0
[M+NH4]+ 174.14886 154.6
[M+K]+ 195.07820 138.7
[M+H-H2O]+ 139.11230 129.4
[M+HCOO]- 201.11324 152.4
[M+CH3COO]- 215.12889 176.1
[M+Na-2H]- 177.08971 136.3
[M]+ 156.11449 130.1
[M]- 156.11559 130.1
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