CID 54593426

2-(cyclopentylmethyl)butanoic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CCC(CC1CCCC1)C(=O)O
InChI
InChI=1S/C10H18O2/c1-2-9(10(11)12)7-8-5-3-4-6-8/h8-9H,2-7H2,1H3,(H,11,12)
InChIKey
BWANPEYEQQDRFW-UHFFFAOYSA-N
Compound name
2-(cyclopentylmethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

170.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 142.3
[M+Na]+ 193.119898 146.4
[M-H]- 169.123404 143.5
[M+NH4]+ 188.164503 163.4
[M+K]+ 209.093838 145.3
[M+H-H2O]+ 153.127940 137.0
[M+HCOO]- 215.128881 161.4
[M+CH3COO]- 229.144531 177.4
[M+Na-2H]- 191.105346 142.6
[M]+ 170.13013142 139.3
[M]- 170.13122858 139.3
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