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 163.8
[M+Na]+ 315.99832 171.8
[M-H]- 292.00182 170.3
[M+NH4]+ 311.04292 178.8
[M+K]+ 331.97226 164.0
[M+H-H2O]+ 276.00636 162.8
[M+HCOO]- 338.00730 183.1
[M+CH3COO]- 352.02295 189.4
[M+Na-2H]- 313.98377 167.9
[M]+ 293.00855 166.2
[M]- 293.00965 166.2
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.