CID 65391382

1,4,4-trimethylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CC1(CCC(CC1)(C)C(=O)O)C
InChI
InChI=1S/C10H18O2/c1-9(2)4-6-10(3,7-5-9)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKey
XGGZKBKOKROZMK-UHFFFAOYSA-N
Compound name
1,4,4-trimethylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

170.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 137.4
[M+Na]+ 193.119898 143.7
[M-H]- 169.123404 139.6
[M+NH4]+ 188.164503 161.2
[M+K]+ 209.093838 142.9
[M+H-H2O]+ 153.127940 134.2
[M+HCOO]- 215.128881 155.4
[M+CH3COO]- 229.144531 177.3
[M+Na-2H]- 191.105346 142.2
[M]+ 170.13013142 134.2
[M]- 170.13122858 134.2
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