CID 13186065

(2e)-3-(3,4-dichlorophenyl)prop-2-enal

Structural Information

Molecular Formula
C9H6Cl2O
SMILES
C1=CC(=C(C=C1/C=C/C=O)Cl)Cl
InChI
InChI=1S/C9H6Cl2O/c10-8-4-3-7(2-1-5-12)6-9(8)11/h1-6H/b2-1+
InChIKey
KRIZSOUMJXQNGU-OWOJBTEDSA-N
Compound name
(E)-3-(3,4-dichlorophenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

87
Patents

199.97957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.986846 135.8
[M+Na]+ 222.968788 146.9
[M-H]- 198.972294 139.2
[M+NH4]+ 218.013393 156.8
[M+K]+ 238.942728 140.9
[M+H-H2O]+ 182.976830 132.4
[M+HCOO]- 244.977771 151.3
[M+CH3COO]- 258.993421 181.9
[M+Na-2H]- 220.954236 141.5
[M]+ 199.97902142 139.4
[M]- 199.98011858 139.4
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