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
7
Annotation Hits

147
References

3498
Patents

688.8523 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.85958 200.8
[M+Na]+ 711.84152 197.6
[M+NH4]+ 706.88612 201.4
[M+K]+ 727.81546 202.3
[M-H]- 687.84502 203.1
[M+Na-2H]- 709.82697 199.9
[M]+ 688.85175 200.0
[M]- 688.85285 200.0
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.