CID 511391

Schembl2418368

Structural Information

Molecular Formula
C2H3BrClO5P
SMILES
C(=O)(C(P(=O)(O)O)(Cl)Br)O
InChI
InChI=1S/C2H3BrClO5P/c3-2(4,1(5)6)10(7,8)9/h(H,5,6)(H2,7,8,9)
InChIKey
LEADNSZENNFQFJ-UHFFFAOYSA-N
Compound name
2-bromo-2-chloro-2-phosphonoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

251.859 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.86628 146.0
[M+Na]+ 274.84822 158.1
[M-H]- 250.85172 145.0
[M+NH4]+ 269.89282 165.9
[M+K]+ 290.82216 145.9
[M+H-H2O]+ 234.85626 146.6
[M+HCOO]- 296.85720 161.9
[M+CH3COO]- 310.87285 178.9
[M+Na-2H]- 272.83367 151.1
[M]+ 251.85845 165.3
[M]- 251.85955 165.3
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