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

22
Patents

201.99522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.00250 137.0
[M+Na]+ 224.98444 152.6
[M+NH4]+ 220.02904 146.7
[M+K]+ 240.95838 143.9
[M-H]- 200.98794 139.6
[M+Na-2H]- 222.96989 144.9
[M]+ 201.99467 140.7
[M]- 201.99577 140.7
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