CID 15618318

Schembl2575682

Structural Information

Molecular Formula
C10H9ClO
SMILES
C1=CC=C(C=C1)/C=C/C(=O)CCl
InChI
InChI=1S/C10H9ClO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+
InChIKey
PANXYZZXJIDXMI-VOTSOKGWSA-N
Compound name
(E)-1-chloro-4-phenylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

180.0342 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04148 135.6
[M+Na]+ 203.02342 143.9
[M-H]- 179.02692 139.0
[M+NH4]+ 198.06802 156.4
[M+K]+ 218.99736 139.5
[M+H-H2O]+ 163.03146 130.9
[M+HCOO]- 225.03240 155.0
[M+CH3COO]- 239.04805 178.7
[M+Na-2H]- 201.00887 141.7
[M]+ 180.03365 137.3
[M]- 180.03475 137.3
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