CID 32284

5-benzyl-3-furoic acid

Structural Information

Molecular Formula
C12H10O3
SMILES
C1=CC=C(C=C1)CC2=CC(=CO2)C(=O)O
InChI
InChI=1S/C12H10O3/c13-12(14)10-7-11(15-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)
InChIKey
GBFQMYZCARWIAY-UHFFFAOYSA-N
Compound name
5-benzylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

202.06299 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.07027 141.6
[M+Na]+ 225.05221 149.5
[M-H]- 201.05571 148.1
[M+NH4]+ 220.09681 160.3
[M+K]+ 241.02615 147.8
[M+H-H2O]+ 185.06025 135.6
[M+HCOO]- 247.06119 164.9
[M+CH3COO]- 261.07684 180.6
[M+Na-2H]- 223.03766 146.8
[M]+ 202.06244 142.9
[M]- 202.06354 142.9
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