CID 57537436

4-hydroxy-4-methylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CC1(CCC(CC1)C(=O)O)O
InChI
InChI=1S/C8H14O3/c1-8(11)4-2-6(3-5-8)7(9)10/h6,11H,2-5H2,1H3,(H,9,10)
InChIKey
AZCRINBXSYWWOB-UHFFFAOYSA-N
Compound name
4-hydroxy-4-methylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

158.0943 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 133.9
[M+Na]+ 181.083518 139.6
[M-H]- 157.087024 134.5
[M+NH4]+ 176.128123 155.2
[M+K]+ 197.057458 138.5
[M+H-H2O]+ 141.091560 130.0
[M+HCOO]- 203.092501 151.2
[M+CH3COO]- 217.108151 171.0
[M+Na-2H]- 179.068966 137.9
[M]+ 158.09375142 129.1
[M]- 158.09484858 129.1
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