CID 826079

27069-57-4

Structural Information

Molecular Formula
C12H22O2
SMILES
CC1(CCC(CC1)C(C)(C)C)C(=O)O
InChI
InChI=1S/C12H22O2/c1-11(2,3)9-5-7-12(4,8-6-9)10(13)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKey
YNCDKLHCNIQGGP-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-methylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

198.16199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 146.8
[M+Na]+ 221.15121 151.9
[M-H]- 197.15471 148.5
[M+NH4]+ 216.19581 167.7
[M+K]+ 237.12515 150.7
[M+H-H2O]+ 181.15925 143.1
[M+HCOO]- 243.16019 162.7
[M+CH3COO]- 257.17584 183.2
[M+Na-2H]- 219.13666 150.2
[M]+ 198.16144 143.4
[M]- 198.16254 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe