CID 5388510

1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one

Structural Information

Molecular Formula
C13H15ClO
SMILES
CC(C)(C)C(=O)/C=C/C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+
InChIKey
LXJZYHPGRKBVGF-RMKNXTFCSA-N
Compound name
(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

222.08115 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08843 150.2
[M+Na]+ 245.07037 163.6
[M+NH4]+ 240.11497 158.7
[M+K]+ 261.04431 156.3
[M-H]- 221.07387 151.8
[M+Na-2H]- 243.05582 156.7
[M]+ 222.08060 152.9
[M]- 222.08170 152.9
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

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