CID 6433691

17306-02-4

Structural Information

Molecular Formula
C10H9ClO
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/Cl
InChI
InChI=1S/C10H9ClO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-7H,1H3/b7-6+
InChIKey
PXDDMPVNEGCENH-VOTSOKGWSA-N
Compound name
(E)-3-chloro-1-(4-methylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

180.0342 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04148 134.7
[M+Na]+ 203.02342 143.9
[M-H]- 179.02692 138.5
[M+NH4]+ 198.06802 155.8
[M+K]+ 218.99736 139.5
[M+H-H2O]+ 163.03146 130.2
[M+HCOO]- 225.03240 154.1
[M+CH3COO]- 239.04805 179.8
[M+Na-2H]- 201.00887 140.1
[M]+ 180.03365 136.7
[M]- 180.03475 136.7
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