CID 12594357

5-(furan-2-yl)pentanoic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
C1=COC(=C1)CCCCC(=O)O
InChI
InChI=1S/C9H12O3/c10-9(11)6-2-1-4-8-5-3-7-12-8/h3,5,7H,1-2,4,6H2,(H,10,11)
InChIKey
WXTKIFAAJBAEEH-UHFFFAOYSA-N
Compound name
5-(furan-2-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

168.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 135.8
[M+Na]+ 191.067858 142.7
[M-H]- 167.071364 138.5
[M+NH4]+ 186.112463 155.9
[M+K]+ 207.041798 142.3
[M+H-H2O]+ 151.075900 130.6
[M+HCOO]- 213.076841 158.5
[M+CH3COO]- 227.092491 174.7
[M+Na-2H]- 189.053306 141.0
[M]+ 168.07809142 138.1
[M]- 168.07918858 138.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe