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

238
Patents

168.0342 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.041476 131.1
[M+Na]+ 191.023418 140.6
[M-H]- 167.026924 134.9
[M+NH4]+ 186.068023 152.8
[M+K]+ 206.997358 136.7
[M+H-H2O]+ 151.031460 126.7
[M+HCOO]- 213.032401 151.6
[M+CH3COO]- 227.048051 177.5
[M+Na-2H]- 189.008866 138.3
[M]+ 168.03365142 134.1
[M]- 168.03474858 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