CID 318915

3-bromo-2-(bromomethyl)propionic acid

Structural Information

Molecular Formula
C4H6Br2O2
SMILES
C(C(CBr)C(=O)O)Br
InChI
InChI=1S/C4H6Br2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)
InChIKey
QQZJWQCLWOQDQV-UHFFFAOYSA-N
Compound name
3-bromo-2-(bromomethyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

370
Patents

243.87344 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.880716 131.7
[M+Na]+ 266.862658 141.8
[M-H]- 242.866164 134.8
[M+NH4]+ 261.907263 151.7
[M+K]+ 282.836598 126.7
[M+H-H2O]+ 226.870700 139.7
[M+HCOO]- 288.871641 145.8
[M+CH3COO]- 302.887291 193.8
[M+Na-2H]- 264.848106 137.7
[M]+ 243.87289142 164.6
[M]- 243.87398858 164.6
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