CID 5708914

3-[5-(4-chloro-2-nitrophenyl)-2-furyl]acrylic acid

Structural Information

Molecular Formula
C13H8ClNO5
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])C2=CC=C(O2)/C=C/C(=O)O
InChI
InChI=1S/C13H8ClNO5/c14-8-1-4-10(11(7-8)15(18)19)12-5-2-9(20-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
InChIKey
WQADAPOGGCODCY-ZZXKWVIFSA-N
Compound name
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0091 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01638 160.5
[M+Na]+ 315.99832 174.0
[M+NH4]+ 311.04292 167.1
[M+K]+ 331.97226 172.9
[M-H]- 292.00182 164.8
[M+Na-2H]- 313.98377 165.6
[M]+ 293.00855 163.6
[M]- 293.00965 163.6
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.