CID 11083927

3-penten-2-one, 1-chloro-4-methyl-

Structural Information

Molecular Formula
C6H9ClO
SMILES
CC(=CC(=O)CCl)C
InChI
InChI=1S/C6H9ClO/c1-5(2)3-6(8)4-7/h3H,4H2,1-2H3
InChIKey
MMJRFDNQONQATR-UHFFFAOYSA-N
Compound name
1-chloro-4-methylpent-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

132.0342 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.041476 124.4
[M+Na]+ 155.023418 132.7
[M-H]- 131.026924 124.9
[M+NH4]+ 150.068023 147.3
[M+K]+ 170.997358 130.4
[M+H-H2O]+ 115.031460 121.4
[M+HCOO]- 177.032401 142.4
[M+CH3COO]- 191.048051 172.3
[M+Na-2H]- 153.008866 128.8
[M]+ 132.03365142 126.2
[M]- 132.03474858 126.2
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