CID 23653977

Chembl489311

Structural Information

Molecular Formula
C17H12N2O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C17H12N2O2S/c20-16-12(9-11-5-1-4-8-15(11)21-16)10-22-17-18-13-6-2-3-7-14(13)19-17/h1-9H,10H2,(H,18,19)
InChIKey
IXWDCVCRRBHAHI-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylsulfanylmethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

308.06195 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06923 166.7
[M+Na]+ 331.05117 179.2
[M-H]- 307.05467 173.3
[M+NH4]+ 326.09577 181.7
[M+K]+ 347.02511 173.1
[M+H-H2O]+ 291.05921 159.3
[M+HCOO]- 353.06015 182.9
[M+CH3COO]- 367.07580 179.0
[M+Na-2H]- 329.03662 172.6
[M]+ 308.06140 172.2
[M]- 308.06250 172.2
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.