CID 6434576

1-hexen-3-one, 1-chloro-, (e)-

Structural Information

Molecular Formula
C6H9ClO
SMILES
CCCC(=O)/C=C/Cl
InChI
InChI=1S/C6H9ClO/c1-2-3-6(8)4-5-7/h4-5H,2-3H2,1H3/b5-4+
InChIKey
VDVLYXSQGCISGT-SNAWJCMRSA-N
Compound name
(E)-1-chlorohex-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 124.6
[M+Na]+ 155.023418 133.1
[M-H]- 131.026924 124.9
[M+NH4]+ 150.068023 147.6
[M+K]+ 170.997358 130.4
[M+H-H2O]+ 115.031460 121.5
[M+HCOO]- 177.032401 143.6
[M+CH3COO]- 191.048051 171.4
[M+Na-2H]- 153.008866 130.2
[M]+ 132.03365142 127.0
[M]- 132.03474858 127.0
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