CID 688107

2-chloro-5-nitrocinnamic acid

Structural Information

Molecular Formula
C9H6ClNO4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])/C=C/C(=O)O)Cl
InChI
InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
InChIKey
IHTLKLSRRSWIGD-DAFODLJHSA-N
Compound name
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

226.99854 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00582 143.5
[M+Na]+ 249.98776 151.8
[M-H]- 225.99126 146.1
[M+NH4]+ 245.03236 161.0
[M+K]+ 265.96170 143.8
[M+H-H2O]+ 209.99580 143.8
[M+HCOO]- 271.99674 163.0
[M+CH3COO]- 286.01239 178.1
[M+Na-2H]- 247.97321 149.0
[M]+ 226.99799 144.0
[M]- 226.99909 144.0
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

patents stripe