CID 11183175

Methyl 3-bromo-2-oxobutanoate

Structural Information

Molecular Formula
C5H7BrO3
SMILES
CC(C(=O)C(=O)OC)Br
InChI
InChI=1S/C5H7BrO3/c1-3(6)4(7)5(8)9-2/h3H,1-2H3
InChIKey
HYDCQMJFDPQCJH-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

444
Patents

193.95786 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.96514 130.9
[M+Na]+ 216.94708 141.9
[M-H]- 192.95058 134.3
[M+NH4]+ 211.99168 153.7
[M+K]+ 232.92102 133.4
[M+H-H2O]+ 176.95512 131.7
[M+HCOO]- 238.95606 150.7
[M+CH3COO]- 252.97171 180.9
[M+Na-2H]- 214.93253 136.1
[M]+ 193.95731 151.0
[M]- 193.95841 151.0
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