CID 22224541

98021-79-5

Structural Information

Molecular Formula
C5H7BrO2
SMILES
C1COCC(C1=O)Br
InChI
InChI=1S/C5H7BrO2/c6-4-3-8-2-1-5(4)7/h4H,1-3H2
InChIKey
ZGULSQDBOSMIBZ-UHFFFAOYSA-N
Compound name
3-bromooxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

226
Patents

177.96294 Da
Monoisotopic Mass

0.4
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

No literature data available for this compound.

Patent stripe

patents stripe