CID 25232374

Chembl491873

Structural Information

Molecular Formula
C18H13NO3S2
SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C18H13NO3S2/c1-21-14-7-4-5-11-9-12(17(20)22-16(11)14)10-23-18-19-13-6-2-3-8-15(13)24-18/h2-9H,10H2,1H3
InChIKey
MHKDWAFIBBTBNF-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.0337 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04098 176.7
[M+Na]+ 378.02292 190.1
[M-H]- 354.02642 185.8
[M+NH4]+ 373.06752 192.5
[M+K]+ 393.99686 184.7
[M+H-H2O]+ 338.03096 170.7
[M+HCOO]- 400.03190 190.6
[M+CH3COO]- 414.04755 189.3
[M+Na-2H]- 376.00837 180.9
[M]+ 355.03315 186.7
[M]- 355.03425 186.7
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

No patent data available for this compound.