CID 2760403

Hydratropoyl chloride

Structural Information

Molecular Formula
C9H9ClO
SMILES
CC(C1=CC=CC=C1)C(=O)Cl
InChI
InChI=1S/C9H9ClO/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
FOTITZRWZUAVPH-UHFFFAOYSA-N
Compound name
2-phenylpropanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

672
Patents

168.0342 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04148 131.7
[M+Na]+ 191.02342 139.7
[M-H]- 167.02692 135.3
[M+NH4]+ 186.06802 152.9
[M+K]+ 206.99736 136.6
[M+H-H2O]+ 151.03146 127.2
[M+HCOO]- 213.03240 150.2
[M+CH3COO]- 227.04805 178.1
[M+Na-2H]- 189.00887 137.2
[M]+ 168.03365 133.2
[M]- 168.03475 133.2
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