CID 21859726

3-(2-chlorophenyl)propanal

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

168.0342 Da
Monoisotopic Mass

2.2
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

literature stripe

Patent stripe

patents stripe