CID 20210196

2,2-dimethylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1(CCCCC1C(=O)O)C
InChI
InChI=1S/C9H16O2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKey
JMJZUGIZIHRTFB-UHFFFAOYSA-N
Compound name
2,2-dimethylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

156.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 134.3
[M+Na]+ 179.10426 140.1
[M-H]- 155.10776 136.3
[M+NH4]+ 174.14886 156.6
[M+K]+ 195.07820 139.2
[M+H-H2O]+ 139.11230 130.3
[M+HCOO]- 201.11324 152.7
[M+CH3COO]- 215.12889 174.5
[M+Na-2H]- 177.08971 138.4
[M]+ 156.11449 130.3
[M]- 156.11559 130.3
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