CID 44564484

Chembl489502

Structural Information

Molecular Formula
C18H14N2O3S
SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)CSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H14N2O3S/c1-22-15-8-4-5-11-9-12(17(21)23-16(11)15)10-24-18-19-13-6-2-3-7-14(13)20-18/h2-9H,10H2,1H3,(H,19,20)
InChIKey
RTSSPGDDONQTMI-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.0725 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07978 175.2
[M+Na]+ 361.06172 187.7
[M-H]- 337.06522 182.0
[M+NH4]+ 356.10632 189.1
[M+K]+ 377.03566 182.1
[M+H-H2O]+ 321.06976 167.6
[M+HCOO]- 383.07070 191.1
[M+CH3COO]- 397.08635 187.2
[M+Na-2H]- 359.04717 180.0
[M]+ 338.07195 182.8
[M]- 338.07305 182.8
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.