CID 146155257

1-chloro-3-(oxan-4-yl)propan-2-one

Structural Information

Molecular Formula
C8H13ClO2
SMILES
C1COCCC1CC(=O)CCl
InChI
InChI=1S/C8H13ClO2/c9-6-8(10)5-7-1-3-11-4-2-7/h7H,1-6H2
InChIKey
FSMJSGLZZDPGQD-UHFFFAOYSA-N
Compound name
1-chloro-3-(oxan-4-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.06041 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.067686 136.5
[M+Na]+ 199.049628 142.1
[M-H]- 175.053134 139.7
[M+NH4]+ 194.094233 155.9
[M+K]+ 215.023568 140.9
[M+H-H2O]+ 159.057670 131.9
[M+HCOO]- 221.058611 151.2
[M+CH3COO]- 235.074261 177.2
[M+Na-2H]- 197.035076 141.6
[M]+ 176.05986142 135.8
[M]- 176.06095858 135.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.