CID 4069

Merbromin

Structural Information

Molecular Formula
C20H9Br2HgO5
SMILES
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)O)[Hg])Br)C(=O)O
InChI
InChI=1S/C20H9Br2O5.Hg/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;/h1-7,24H,(H,25,26);
InChIKey
HSENQVAPRRWYDF-UHFFFAOYSA-N
Compound name
[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

147
References

51586
Patents

688.8523 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.85958 217.1
[M+Na]+ 711.84152 225.7
[M-H]- 687.84502 224.9
[M+NH4]+ 706.88612 227.0
[M+K]+ 727.81546 212.0
[M+H-H2O]+ 671.84956 221.5
[M+HCOO]- 733.85050 225.3
[M+CH3COO]- 747.86615 225.5
[M+Na-2H]- 709.82697 217.1
[M]+ 688.85175 252.8
[M]- 688.85285 252.8
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.