CID 11789071

3-bromo-4-methoxy-4-oxobutanoic acid

Structural Information

Molecular Formula
C5H7BrO4
SMILES
COC(=O)C(CC(=O)O)Br
InChI
InChI=1S/C5H7BrO4/c1-10-5(9)3(6)2-4(7)8/h3H,2H2,1H3,(H,7,8)
InChIKey
WMZANVCUZUNFGA-UHFFFAOYSA-N
Compound name
3-bromo-4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

209.95277 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.96005 134.5
[M+Na]+ 232.94199 144.7
[M-H]- 208.94549 136.3
[M+NH4]+ 227.98659 155.8
[M+K]+ 248.91593 135.8
[M+H-H2O]+ 192.95003 135.0
[M+HCOO]- 254.95097 153.0
[M+CH3COO]- 268.96662 180.3
[M+Na-2H]- 230.92744 138.9
[M]+ 209.95222 153.9
[M]- 209.95332 153.9
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