CID 66817641

3,3,5,5-tetramethylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C11H20O2
SMILES
CC1(CC(CC(C1)(C)C)C(=O)O)C
InChI
InChI=1S/C11H20O2/c1-10(2)5-8(9(12)13)6-11(3,4)7-10/h8H,5-7H2,1-4H3,(H,12,13)
InChIKey
VQGYCTRDKSTGJU-UHFFFAOYSA-N
Compound name
3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

184.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 140.0
[M+Na]+ 207.13555 146.9
[M-H]- 183.13905 142.4
[M+NH4]+ 202.18015 163.6
[M+K]+ 223.10949 145.9
[M+H-H2O]+ 167.14359 137.0
[M+HCOO]- 229.14453 157.7
[M+CH3COO]- 243.16018 181.5
[M+Na-2H]- 205.12100 143.9
[M]+ 184.14578 137.6
[M]- 184.14688 137.6
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