CID 10656109

155148-23-5

Structural Information

Molecular Formula
C5H7BrO4
SMILES
COC(=O)C[C@@H](C(=O)O)Br
InChI
InChI=1S/C5H7BrO4/c1-10-4(7)2-3(6)5(8)9/h3H,2H2,1H3,(H,8,9)/t3-/m0/s1
InChIKey
AZAOWIVCNSVXSE-VKHMYHEASA-N
Compound name
(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
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

literature stripe

Patent stripe

patents stripe