CID 5462890

Ns00122777

Structural Information

Molecular Formula
C5H7BrO2
SMILES
C/C(=C(/C(=O)C)\Br)/O
InChI
InChI=1S/C5H7BrO2/c1-3(7)5(6)4(2)8/h7H,1-2H3/b5-3+
InChIKey
PXYVIMZMALBPQE-HWKANZROSA-N
Compound name
(E)-3-bromo-4-hydroxypent-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

177.96294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.970216 129.9
[M+Na]+ 200.952158 140.4
[M-H]- 176.955664 131.9
[M+NH4]+ 195.996763 152.6
[M+K]+ 216.926098 130.5
[M+H-H2O]+ 160.960200 130.9
[M+HCOO]- 222.961141 148.0
[M+CH3COO]- 236.976791 176.5
[M+Na-2H]- 198.937606 134.3
[M]+ 177.96239142 146.6
[M]- 177.96348858 146.6
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