CID 23654260

Schembl4207532

Structural Information

Molecular Formula
C17H9BrCl2N2O2S
SMILES
C1=CC2=C(C=C1Br)C=C(C(=O)O2)CSC3=NC4=CC(=C(C=C4N3)Cl)Cl
InChI
InChI=1S/C17H9BrCl2N2O2S/c18-10-1-2-15-8(4-10)3-9(16(23)24-15)7-25-17-21-13-5-11(19)12(20)6-14(13)22-17/h1-6H,7H2,(H,21,22)
InChIKey
ATOLQUAEHJRRJN-UHFFFAOYSA-N
Compound name
6-bromo-3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

453.89453 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.90181 181.5
[M+Na]+ 476.88375 199.7
[M-H]- 452.88725 190.7
[M+NH4]+ 471.92835 197.0
[M+K]+ 492.85769 185.4
[M+H-H2O]+ 436.89179 182.7
[M+HCOO]- 498.89273 186.5
[M+CH3COO]- 512.90838 195.1
[M+Na-2H]- 474.86920 186.1
[M]+ 453.89398 209.2
[M]- 453.89508 209.2
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