CID 12579605

1-chlorohex-5-en-2-one

Structural Information

Molecular Formula
C6H9ClO
SMILES
C=CCCC(=O)CCl
InChI
InChI=1S/C6H9ClO/c1-2-3-4-6(8)5-7/h2H,1,3-5H2
InChIKey
OINKKDHHJHKMSW-UHFFFAOYSA-N
Compound name
1-chlorohex-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

132.0342 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.041476 124.4
[M+Na]+ 155.023418 132.8
[M-H]- 131.026924 124.7
[M+NH4]+ 150.068023 147.3
[M+K]+ 170.997358 130.1
[M+H-H2O]+ 115.031460 121.2
[M+HCOO]- 177.032401 143.3
[M+CH3COO]- 191.048051 172.1
[M+Na-2H]- 153.008866 130.0
[M]+ 132.03365142 126.8
[M]- 132.03474858 126.8
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