CID 11062972

3-bromooxan-2-one

Structural Information

Molecular Formula
C5H7BrO2
SMILES
C1CC(C(=O)OC1)Br
InChI
InChI=1S/C5H7BrO2/c6-4-2-1-3-8-5(4)7/h4H,1-3H2
InChIKey
OFGZDTPHFDBLGJ-UHFFFAOYSA-N
Compound name
3-bromooxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

177.96294 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.970216 127.6
[M+Na]+ 200.952158 138.0
[M-H]- 176.955664 134.2
[M+NH4]+ 195.996763 149.9
[M+K]+ 216.926098 129.9
[M+H-H2O]+ 160.960200 128.6
[M+HCOO]- 222.961141 146.5
[M+CH3COO]- 236.976791 175.6
[M+Na-2H]- 198.937606 136.2
[M]+ 177.96239142 143.7
[M]- 177.96348858 143.7
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