CID 677287

58110-37-5

Structural Information

Molecular Formula
C13H9ClO3
SMILES
C1=CC(=CC=C1C2=CC=C(O2)/C=C/C(=O)O)Cl
InChI
InChI=1S/C13H9ClO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
InChIKey
FPSINWFYJYHUBV-SOFGYWHQSA-N
Compound name
(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

248.02402 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03130 152.6
[M+Na]+ 271.01324 162.2
[M-H]- 247.01674 159.2
[M+NH4]+ 266.05784 170.6
[M+K]+ 286.98718 157.7
[M+H-H2O]+ 231.02128 147.3
[M+HCOO]- 293.02222 171.1
[M+CH3COO]- 307.03787 187.1
[M+Na-2H]- 268.99869 156.0
[M]+ 248.02347 156.0
[M]- 248.02457 156.0
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