CID 726349

3-[5-(2-chlorophenyl)-2-furyl]acrylic acid

Structural Information

Molecular Formula
C13H9ClO3
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)/C=C/C(=O)O)Cl
InChI
InChI=1S/C13H9ClO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
InChIKey
IZITWMKBFNBYRN-SOFGYWHQSA-N
Compound name
(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.