CID 736572

4-chlorobenzylideneacetone

Structural Information

Molecular Formula
C10H9ClO
SMILES
CC(=O)/C=C/C1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKey
UUKRKWJGNHNTRG-NSCUHMNNSA-N
Compound name
(E)-4-(4-chlorophenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

206
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 150.0
[M+NH4]+ 198.06802 144.8
[M+K]+ 218.99736 142.1
[M-H]- 179.02692 138.0
[M+Na-2H]- 201.00887 143.1
[M]+ 180.03365 138.6
[M]- 180.03475 138.6
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