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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.