CID 82607328

1-(2,2-dimethylpropyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C)(C)CC1(CCCCC1)C(=O)O
InChI
InChI=1S/C12H22O2/c1-11(2,3)9-12(10(13)14)7-5-4-6-8-12/h4-9H2,1-3H3,(H,13,14)
InChIKey
BIRGADJOKFLLSL-UHFFFAOYSA-N
Compound name
1-(2,2-dimethylpropyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 148.3
[M+Na]+ 221.15121 152.4
[M-H]- 197.15471 149.6
[M+NH4]+ 216.19581 168.8
[M+K]+ 237.12515 151.1
[M+H-H2O]+ 181.15925 144.2
[M+HCOO]- 243.16019 164.1
[M+CH3COO]- 257.17584 182.1
[M+Na-2H]- 219.13666 152.2
[M]+ 198.16144 144.5
[M]- 198.16254 144.5
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