CID 6172511

(e)-4-(3,4-dichlorophenyl)-4-oxo-2-butenoic acid

Structural Information

Molecular Formula
C10H6Cl2O3
SMILES
C1=CC(=C(C=C1C(=O)/C=C/C(=O)O)Cl)Cl
InChI
InChI=1S/C10H6Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
InChIKey
XIZWELOARFUPLO-ONEGZZNKSA-N
Compound name
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

243.9694 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.97668 143.8
[M+Na]+ 266.95862 153.8
[M-H]- 242.96212 146.1
[M+NH4]+ 262.00322 162.1
[M+K]+ 282.93256 148.0
[M+H-H2O]+ 226.96666 140.6
[M+HCOO]- 288.96760 156.4
[M+CH3COO]- 302.98325 187.1
[M+Na-2H]- 264.94407 146.3
[M]+ 243.96885 147.1
[M]- 243.96995 147.1
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