CID 70295

3-chloropropiophenone

Structural Information

Molecular Formula
C9H9ClO
SMILES
C1=CC=C(C=C1)C(=O)CCCl
InChI
InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
KTJRGPZVSKWRTJ-UHFFFAOYSA-N
Compound name
3-chloro-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1615
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 131.9
[M+Na]+ 191.023418 140.2
[M-H]- 167.026924 135.4
[M+NH4]+ 186.068023 153.2
[M+K]+ 206.997358 136.6
[M+H-H2O]+ 151.031460 127.3
[M+HCOO]- 213.032401 151.4
[M+CH3COO]- 227.048051 177.2
[M+Na-2H]- 189.008866 138.6
[M]+ 168.03365142 133.9
[M]- 168.03474858 133.9
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