CID 162345487

Ns00133737

Structural Information

Molecular Formula
C5H3Br3O4
SMILES
C(=C(C(=O)O)C(=O)O)C(Br)(Br)Br
InChI
InChI=1S/C5H3Br3O4/c6-5(7,8)1-2(3(9)10)4(11)12/h1H,(H,9,10)(H,11,12)
InChIKey
SFCRLEHLKYBUFD-UHFFFAOYSA-N
Compound name
2-(2,2,2-tribromoethylidene)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.75815 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.765426 147.1
[M+Na]+ 386.747368 153.9
[M-H]- 362.750874 149.0
[M+NH4]+ 381.791973 160.3
[M+K]+ 402.721308 137.5
[M+H-H2O]+ 346.755410 160.8
[M+HCOO]- 408.756351 153.5
[M+CH3COO]- 422.772001 216.2
[M+Na-2H]- 384.732816 150.0
[M]+ 363.75760142 185.7
[M]- 363.75869858 185.7
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

No patent data available for this compound.