CID 600689

2-bromocyclopentane-1,3-dione

Structural Information

Molecular Formula
C5H5BrO2
SMILES
C1CC(=O)C(C1=O)Br
InChI
InChI=1S/C5H5BrO2/c6-5-3(7)1-2-4(5)8/h5H,1-2H2
InChIKey
ROZCQYLERXSBBC-UHFFFAOYSA-N
Compound name
2-bromocyclopentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

175.9473 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.95458 127.6
[M+Na]+ 198.93652 140.4
[M-H]- 174.94002 134.3
[M+NH4]+ 193.98112 153.2
[M+K]+ 214.91046 130.6
[M+H-H2O]+ 158.94456 129.1
[M+HCOO]- 220.94550 149.6
[M+CH3COO]- 234.96115 175.7
[M+Na-2H]- 196.92197 133.5
[M]+ 175.94675 144.6
[M]- 175.94785 144.6
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