CID 566447

3-bromo-2-hydroxycyclopent-2-en-1-one

Structural Information

Molecular Formula
C5H5BrO2
SMILES
C1CC(=O)C(=C1Br)O
InChI
InChI=1S/C5H5BrO2/c6-3-1-2-4(7)5(3)8/h8H,1-2H2
InChIKey
PXQWRIXZCNCEIX-UHFFFAOYSA-N
Compound name
3-bromo-2-hydroxycyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

175.9473 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.954576 128.0
[M+Na]+ 198.936518 140.9
[M-H]- 174.940024 133.6
[M+NH4]+ 193.981123 153.0
[M+K]+ 214.910458 130.6
[M+H-H2O]+ 158.944560 129.4
[M+HCOO]- 220.945501 149.7
[M+CH3COO]- 234.961151 173.7
[M+Na-2H]- 196.921966 134.2
[M]+ 175.94675142 145.2
[M]- 175.94784858 145.2
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