CID 188263

Erythrosin b isothiocyanate, isomer ii

Structural Information

Molecular Formula
C21H7I4NO5S
SMILES
C1=CC2=C(C=C1N=C=S)C3(C4=CC(=C(C(=C4OC5=C(C(=C(C=C53)I)O)I)I)O)I)OC2=O
InChI
InChI=1S/C21H7I4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-3-7(26-6-32)1-2-8(9)20(29)31-21/h1-5,27-28H
InChIKey
KGIPESQZUJURRP-UHFFFAOYSA-N
Compound name
3',6'-dihydroxy-2',4',5',7'-tetraiodo-5-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

892.6224 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.62968 226.0
[M+Na]+ 915.61162 213.5
[M-H]- 891.61512 219.2
[M+NH4]+ 910.65622 222.7
[M+K]+ 931.58556 226.1
[M+H-H2O]+ 875.61966 213.8
[M+HCOO]- 937.62060 221.0
[M+CH3COO]- 951.63625 219.4
[M+Na-2H]- 913.59707 207.2
[M]+ 892.62185 221.1
[M]- 892.62295 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

patents stripe