CID 18730

3326-32-7

Structural Information

Molecular Formula
C21H11NO5S
SMILES
C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
InChI
InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H
InChIKey
MHMNJMPURVTYEJ-UHFFFAOYSA-N
Compound name
3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8666
References

13149
Patents

389.0358 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04308 186.5
[M+Na]+ 412.02502 201.3
[M+NH4]+ 407.06962 196.3
[M+K]+ 427.99896 192.0
[M-H]- 388.02852 193.5
[M+Na-2H]- 410.01047 191.6
[M]+ 389.03525 191.3
[M]- 389.03635 191.3
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