CID 173745

Eosin isothiocyanate

Structural Information

Molecular Formula
C21H7Br4NO5S
SMILES
C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br
InChI
InChI=1S/C21H7Br4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-2-1-7(26-6-32)3-8(9)20(29)31-21/h1-5,27-28H
InChIKey
XHXYXYGSUXANME-UHFFFAOYSA-N
Compound name
2',4',5',7'-tetrabromo-3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

4612
Patents

700.67786 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.68514 167.9
[M+Na]+ 723.66708 172.9
[M-H]- 699.67058 173.2
[M+NH4]+ 718.71168 175.6
[M+K]+ 739.64102 163.7
[M+H-H2O]+ 683.67512 185.7
[M+HCOO]- 745.67606 169.5
[M+CH3COO]- 759.69171 174.0
[M+Na-2H]- 721.65253 169.7
[M]+ 700.67731 207.9
[M]- 700.67841 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe