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

287
Patents

198.16199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 148.3
[M+Na]+ 221.151208 151.2
[M-H]- 197.154714 149.3
[M+NH4]+ 216.195813 166.7
[M+K]+ 237.125148 150.2
[M+H-H2O]+ 181.159250 143.4
[M+HCOO]- 243.160191 163.2
[M+CH3COO]- 257.175841 183.4
[M+Na-2H]- 219.136656 149.8
[M]+ 198.16144142 143.6
[M]- 198.16253858 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