CID 18421231

2-(furan-3-yl)propanoic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
CC(C1=COC=C1)C(=O)O
InChI
InChI=1S/C7H8O3/c1-5(7(8)9)6-2-3-10-4-6/h2-5H,1H3,(H,8,9)
InChIKey
SQMPTIRFFDGNBW-UHFFFAOYSA-N
Compound name
2-(furan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

140.04735 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 126.8
[M+Na]+ 163.036568 134.3
[M-H]- 139.040074 130.0
[M+NH4]+ 158.081173 148.0
[M+K]+ 179.010508 134.9
[M+H-H2O]+ 123.044610 122.1
[M+HCOO]- 185.045551 149.2
[M+CH3COO]- 199.061201 169.5
[M+Na-2H]- 161.022016 131.8
[M]+ 140.04680142 127.7
[M]- 140.04789858 127.7
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