CID 14163672

5-(2-chlorobenzyl)-2-furoic acid

Structural Information

Molecular Formula
C12H9ClO3
SMILES
C1=CC=C(C(=C1)CC2=CC=C(O2)C(=O)O)Cl
InChI
InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
YRUPEIZURHOLHV-UHFFFAOYSA-N
Compound name
5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

236.02402 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03130 148.5
[M+Na]+ 259.01324 158.1
[M-H]- 235.01674 155.2
[M+NH4]+ 254.05784 167.0
[M+K]+ 274.98718 154.5
[M+H-H2O]+ 219.02128 143.3
[M+HCOO]- 281.02222 167.1
[M+CH3COO]- 295.03787 185.5
[M+Na-2H]- 256.99869 152.4
[M]+ 236.02347 152.3
[M]- 236.02457 152.3
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