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
7
Annotation Hits

8679
References

12407
Patents

389.0358 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.043076 184.3
[M+Na]+ 412.025018 196.2
[M-H]- 388.028524 193.7
[M+NH4]+ 407.069623 200.2
[M+K]+ 427.998958 192.2
[M+H-H2O]+ 372.033060 178.0
[M+HCOO]- 434.034001 197.7
[M+CH3COO]- 448.049651 195.8
[M+Na-2H]- 410.010466 191.0
[M]+ 389.03525142 190.1
[M]- 389.03634858 190.1
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