CID 11147744

5-chlorohexan-2-one

Structural Information

Molecular Formula
C6H11ClO
SMILES
CC(CCC(=O)C)Cl
InChI
InChI=1S/C6H11ClO/c1-5(7)3-4-6(2)8/h5H,3-4H2,1-2H3
InChIKey
FITVUNRTODZJID-UHFFFAOYSA-N
Compound name
5-chlorohexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

134.04984 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05712 125.7
[M+Na]+ 157.03906 133.6
[M-H]- 133.04256 126.1
[M+NH4]+ 152.08366 148.6
[M+K]+ 173.01300 132.0
[M+H-H2O]+ 117.04710 122.6
[M+HCOO]- 179.04804 143.5
[M+CH3COO]- 193.06369 173.9
[M+Na-2H]- 155.02451 130.1
[M]+ 134.04929 128.3
[M]- 134.05039 128.3
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