CID 53403883

3-(2,6-dichlorophenyl)propanal

Structural Information

Molecular Formula
C9H8Cl2O
SMILES
C1=CC(=C(C(=C1)Cl)CCC=O)Cl
InChI
InChI=1S/C9H8Cl2O/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-6H,2-3H2
InChIKey
WHXXZBUJTXKMKB-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

201.99522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.002496 136.7
[M+Na]+ 224.984438 147.4
[M-H]- 200.987944 140.0
[M+NH4]+ 220.029043 157.6
[M+K]+ 240.958378 142.0
[M+H-H2O]+ 184.992480 133.1
[M+HCOO]- 246.993421 152.0
[M+CH3COO]- 261.009071 183.4
[M+Na-2H]- 222.969886 142.4
[M]+ 201.99467142 141.0
[M]- 201.99576858 141.0
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