CID 23654077

Schembl4202304

Structural Information

Molecular Formula
C17H11BrN2O2S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=CC4=C(C=CC(=C4)Br)OC3=O
InChI
InChI=1S/C17H11BrN2O2S/c18-12-5-6-15-10(8-12)7-11(16(21)22-15)9-23-17-19-13-3-1-2-4-14(13)20-17/h1-8H,9H2,(H,19,20)
InChIKey
ITXYGRSDQKTDKP-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

385.97247 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.97975 171.7
[M+Na]+ 408.96169 187.4
[M-H]- 384.96519 181.0
[M+NH4]+ 404.00629 187.9
[M+K]+ 424.93563 174.7
[M+H-H2O]+ 368.96973 171.8
[M+HCOO]- 430.97067 186.1
[M+CH3COO]- 444.98632 185.8
[M+Na-2H]- 406.94714 178.4
[M]+ 385.97192 196.0
[M]- 385.97302 196.0
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