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]+ 203.00250 136.7
[M+Na]+ 224.98444 147.4
[M-H]- 200.98794 140.0
[M+NH4]+ 220.02904 157.6
[M+K]+ 240.95838 142.0
[M+H-H2O]+ 184.99248 133.1
[M+HCOO]- 246.99342 152.0
[M+CH3COO]- 261.00907 183.4
[M+Na-2H]- 222.96989 142.4
[M]+ 201.99467 141.0
[M]- 201.99577 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