CID 6284295

1-(2,4-dichlorophenyl)-4,4-dimethyl-1-penten-3-one

Structural Information

Molecular Formula
C13H14Cl2O
SMILES
CC(C)(C)C(=O)/C=C/C1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C13H14Cl2O/c1-13(2,3)12(16)7-5-9-4-6-10(14)8-11(9)15/h4-8H,1-3H3/b7-5+
InChIKey
PYXLGFRIFJEGRL-FNORWQNLSA-N
Compound name
(E)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

256.04218 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04946 153.8
[M+Na]+ 279.03140 163.5
[M-H]- 255.03490 157.2
[M+NH4]+ 274.07600 172.8
[M+K]+ 295.00534 157.3
[M+H-H2O]+ 239.03944 150.2
[M+HCOO]- 301.04038 165.6
[M+CH3COO]- 315.05603 194.1
[M+Na-2H]- 277.01685 156.9
[M]+ 256.04163 157.8
[M]- 256.04273 157.8
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