CID 10856029

3-bromo-5,6-dihydro-2h-pyran-2-one

Structural Information

Molecular Formula
C5H5BrO2
SMILES
C1COC(=O)C(=C1)Br
InChI
InChI=1S/C5H5BrO2/c6-4-2-1-3-8-5(4)7/h2H,1,3H2
InChIKey
NDCHEWALMADBPH-UHFFFAOYSA-N
Compound name
5-bromo-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

175.9473 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.95458 125.1
[M+Na]+ 198.93652 136.5
[M-H]- 174.94002 132.1
[M+NH4]+ 193.98112 147.6
[M+K]+ 214.91046 128.3
[M+H-H2O]+ 158.94456 126.1
[M+HCOO]- 220.94550 145.4
[M+CH3COO]- 234.96115 175.2
[M+Na-2H]- 196.92197 134.7
[M]+ 175.94675 142.6
[M]- 175.94785 142.6
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