CID 10419579

136415-83-3

Structural Information

Molecular Formula
C9H9ClO
SMILES
C1=CC(=CC(=C1)Cl)CCC=O
InChI
InChI=1S/C9H9ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5-7H,2,4H2
InChIKey
GAMNINPBAOTMLA-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

168.0342 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04148 131.1
[M+Na]+ 191.02342 140.6
[M-H]- 167.02692 134.9
[M+NH4]+ 186.06802 152.8
[M+K]+ 206.99736 136.7
[M+H-H2O]+ 151.03146 126.7
[M+HCOO]- 213.03240 151.6
[M+CH3COO]- 227.04805 177.5
[M+Na-2H]- 189.00887 138.3
[M]+ 168.03365 134.1
[M]- 168.03475 134.1
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