CID 380788

Nsc666498

Structural Information

Molecular Formula
C14H9Br2O6P
SMILES
C1=CC(=C(C=C1C(=O)O)Br)P(=O)(C2=C(C=C(C=C2)C(=O)O)Br)O
InChI
InChI=1S/C14H9Br2O6P/c15-9-5-7(13(17)18)1-3-11(9)23(21,22)12-4-2-8(14(19)20)6-10(12)16/h1-6H,(H,17,18)(H,19,20)(H,21,22)
InChIKey
CDDLJPJHIZMBOV-UHFFFAOYSA-N
Compound name
3-bromo-4-[(2-bromo-4-carboxyphenyl)-hydroxyphosphoryl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.85034 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.85762 187.7
[M+Na]+ 484.83956 195.9
[M-H]- 460.84306 192.6
[M+NH4]+ 479.88416 199.4
[M+K]+ 500.81350 180.6
[M+H-H2O]+ 444.84760 192.1
[M+HCOO]- 506.84854 201.5
[M+CH3COO]- 520.86419 220.8
[M+Na-2H]- 482.82501 186.7
[M]+ 461.84979 221.1
[M]- 461.85089 221.1
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.