CID 19969182

1613309-12-8

Structural Information

Molecular Formula
C11H9ClO
SMILES
C=CC(=O)/C=C/C1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H9ClO/c1-2-11(13)8-5-9-3-6-10(12)7-4-9/h2-8H,1H2/b8-5+
InChIKey
YFOMCUJFCGJLJI-VMPITWQZSA-N
Compound name
(1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

192.0342 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.041476 138.1
[M+Na]+ 215.023418 147.2
[M-H]- 191.026924 141.7
[M+NH4]+ 210.068023 158.7
[M+K]+ 230.997358 141.9
[M+H-H2O]+ 175.031460 133.5
[M+HCOO]- 237.032401 157.3
[M+CH3COO]- 251.048051 181.9
[M+Na-2H]- 213.008866 143.0
[M]+ 192.03365142 139.8
[M]- 192.03474858 139.8
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