CID 21251690

2-(cyclohexylmethyl)pentanoic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCC(CC1CCCCC1)C(=O)O
InChI
InChI=1S/C12H22O2/c1-2-6-11(12(13)14)9-10-7-4-3-5-8-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKey
QFRLVQNKXUNDHJ-UHFFFAOYSA-N
Compound name
2-(cyclohexylmethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

198.16199 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 149.7
[M+Na]+ 221.15121 152.0
[M-H]- 197.15471 150.3
[M+NH4]+ 216.19581 167.8
[M+K]+ 237.12515 150.5
[M+H-H2O]+ 181.15925 143.9
[M+HCOO]- 243.16019 166.0
[M+CH3COO]- 257.17584 183.7
[M+Na-2H]- 219.13666 150.3
[M]+ 198.16144 145.4
[M]- 198.16254 145.4
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