CID 13091619

6-chlorohexan-3-one

Structural Information

Molecular Formula
C6H11ClO
SMILES
CCC(=O)CCCCl
InChI
InChI=1S/C6H11ClO/c1-2-6(8)4-3-5-7/h2-5H2,1H3
InChIKey
AOBIDPSDYVJCOT-UHFFFAOYSA-N
Compound name
6-chlorohexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

134.04984 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.057116 125.9
[M+Na]+ 157.039058 134.0
[M-H]- 133.042564 126.2
[M+NH4]+ 152.083663 148.8
[M+K]+ 173.012998 131.9
[M+H-H2O]+ 117.047100 122.6
[M+HCOO]- 179.048041 144.6
[M+CH3COO]- 193.063691 173.1
[M+Na-2H]- 155.024506 131.4
[M]+ 134.04929142 129.0
[M]- 134.05038858 129.0
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