CID 49772003

Schembl4209710

Structural Information

Molecular Formula
C17H10BrFN2O2S
SMILES
C1=CC2=C(C=C1F)NC(=N2)SCC3=CC4=C(C=CC(=C4)Br)OC3=O
InChI
InChI=1S/C17H10BrFN2O2S/c18-11-1-4-15-9(6-11)5-10(16(22)23-15)8-24-17-20-13-3-2-12(19)7-14(13)21-17/h1-7H,8H2,(H,20,21)
InChIKey
ZABILSKPUMMPEM-UHFFFAOYSA-N
Compound name
6-bromo-3-[(6-fluoro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

403.96304 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.97032 176.1
[M+Na]+ 426.95226 192.5
[M-H]- 402.95576 184.4
[M+NH4]+ 421.99686 191.8
[M+K]+ 442.92620 179.3
[M+H-H2O]+ 386.96030 175.3
[M+HCOO]- 448.96124 189.4
[M+CH3COO]- 462.97689 189.8
[M+Na-2H]- 424.93771 181.4
[M]+ 403.96249 199.8
[M]- 403.96359 199.8
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