CID 68473963

2-(3,3,5,5-tetramethylcyclohexyl)acetic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
CC1(CC(CC(C1)(C)C)CC(=O)O)C
InChI
InChI=1S/C12H22O2/c1-11(2)6-9(5-10(13)14)7-12(3,4)8-11/h9H,5-8H2,1-4H3,(H,13,14)
InChIKey
HXKVDMILJITBTJ-UHFFFAOYSA-N
Compound name
2-(3,3,5,5-tetramethylcyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

198.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 144.5
[M+Na]+ 221.15121 151.0
[M-H]- 197.15471 146.7
[M+NH4]+ 216.19581 167.5
[M+K]+ 237.12515 149.7
[M+H-H2O]+ 181.15925 141.4
[M+HCOO]- 243.16019 161.9
[M+CH3COO]- 257.17584 184.5
[M+Na-2H]- 219.13666 147.8
[M]+ 198.16144 142.5
[M]- 198.16254 142.5
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