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

15
Patents

184.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.153606 140.0
[M+Na]+ 207.135548 146.9
[M-H]- 183.139054 142.4
[M+NH4]+ 202.180153 163.6
[M+K]+ 223.109488 145.9
[M+H-H2O]+ 167.143590 137.0
[M+HCOO]- 229.144531 157.7
[M+CH3COO]- 243.160181 181.5
[M+Na-2H]- 205.120996 143.9
[M]+ 184.14578142 137.6
[M]- 184.14687858 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