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]+ 177.06769 136.5
[M+Na]+ 199.04963 142.1
[M-H]- 175.05313 139.7
[M+NH4]+ 194.09423 155.9
[M+K]+ 215.02357 140.9
[M+H-H2O]+ 159.05767 131.9
[M+HCOO]- 221.05861 151.2
[M+CH3COO]- 235.07426 177.2
[M+Na-2H]- 197.03508 141.6
[M]+ 176.05986 135.8
[M]- 176.06096 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.