CID 102954

3,3,5-trimethylcyclohexaneacetic acid

Structural Information

Molecular Formula
C11H20O2
SMILES
CC1CC(CC(C1)(C)C)CC(=O)O
InChI
InChI=1S/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKey
VXUHWUNUVYCREV-UHFFFAOYSA-N
Compound name
2-(3,3,5-trimethylcyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

180
Patents

184.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 142.1
[M+Na]+ 207.13555 148.0
[M-H]- 183.13905 144.0
[M+NH4]+ 202.18015 163.6
[M+K]+ 223.10949 146.6
[M+H-H2O]+ 167.14359 138.0
[M+HCOO]- 229.14453 159.8
[M+CH3COO]- 243.16018 181.7
[M+Na-2H]- 205.12100 144.5
[M]+ 184.14578 139.2
[M]- 184.14688 139.2
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