CID 22906769

2-(cyclohexylmethyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C)C(CC1CCCCC1)C(=O)O
InChI
InChI=1S/C12H22O2/c1-9(2)11(12(13)14)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,13,14)
InChIKey
LYLMAUPUTGVDTQ-UHFFFAOYSA-N
Compound name
2-(cyclohexylmethyl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 149.7
[M+Na]+ 221.15121 151.8
[M-H]- 197.15471 150.3
[M+NH4]+ 216.19581 167.7
[M+K]+ 237.12515 150.7
[M+H-H2O]+ 181.15925 144.0
[M+HCOO]- 243.16019 164.9
[M+CH3COO]- 257.17584 184.6
[M+Na-2H]- 219.13666 149.0
[M]+ 198.16144 144.7
[M]- 198.16254 144.7
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