CID 98978

3-bromo-2-hydroxypropanoic acid

Structural Information

Molecular Formula
C3H5BrO3
SMILES
C(C(C(=O)O)O)Br
InChI
InChI=1S/C3H5BrO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)
InChIKey
UKORLVILOUWVTJ-UHFFFAOYSA-N
Compound name
3-bromo-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

72
Patents

167.94221 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.94949 125.6
[M+Na]+ 190.93143 136.1
[M-H]- 166.93493 126.3
[M+NH4]+ 185.97603 147.8
[M+K]+ 206.90537 126.4
[M+H-H2O]+ 150.93947 126.6
[M+HCOO]- 212.94041 143.7
[M+CH3COO]- 226.95606 171.0
[M+Na-2H]- 188.91688 131.5
[M]+ 167.94166 142.5
[M]- 167.94276 142.5
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