CID 25232013

Chembl490887

Structural Information

Molecular Formula
C17H11NO2S2
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C17H11NO2S2/c19-16-12(9-11-5-1-3-7-14(11)20-16)10-21-17-18-13-6-2-4-8-15(13)22-17/h1-9H,10H2
InChIKey
AOAIARZXIWKZOG-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

325.02313 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03041 168.3
[M+Na]+ 348.01235 181.8
[M-H]- 324.01585 177.4
[M+NH4]+ 343.05695 185.3
[M+K]+ 363.98629 176.0
[M+H-H2O]+ 308.02039 162.5
[M+HCOO]- 370.02133 182.5
[M+CH3COO]- 384.03698 181.4
[M+Na-2H]- 345.99780 173.4
[M]+ 325.02258 176.2
[M]- 325.02368 176.2
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.