CID 12772251

2-cyclohexyl-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C)(C)C(C1CCCCC1)C(=O)O
InChI
InChI=1S/C12H22O2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKey
QKPRVCGZVVRAGM-UHFFFAOYSA-N
Compound name
2-cyclohexyl-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

283
Patents

198.16199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 148.3
[M+Na]+ 221.15121 151.2
[M-H]- 197.15471 149.3
[M+NH4]+ 216.19581 166.7
[M+K]+ 237.12515 150.2
[M+H-H2O]+ 181.15925 143.4
[M+HCOO]- 243.16019 163.2
[M+CH3COO]- 257.17584 183.4
[M+Na-2H]- 219.13666 149.8
[M]+ 198.16144 143.6
[M]- 198.16254 143.6
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