CID 9853538

Merbromin sodium

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);/q;+1
InChIKey
JTQWYPYCROTYNR-UHFFFAOYSA-N
Compound name
[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury(1+)
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

143
References

0
Patents

688.8523 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.85958 223.7
[M+Na]+ 711.84152 231.9
[M-H]- 687.84502 231.7
[M+NH4]+ 706.88612 233.3
[M+K]+ 727.81546 214.1
[M+H-H2O]+ 671.84956 229.9
[M+HCOO]- 733.85050 231.5
[M+CH3COO]- 747.86615 232.0
[M+Na-2H]- 709.82697 225.0
[M]+ 688.85175 259.0
[M]- 688.85285 259.0
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.