CID 25232193

Chembl472936

Structural Information

Molecular Formula
C16H10BrN3O2S
SMILES
C1=CC2=C(N=C1)N=C(N2)SCC3=CC4=C(C=CC(=C4)Br)OC3=O
InChI
InChI=1S/C16H10BrN3O2S/c17-11-3-4-13-9(7-11)6-10(15(21)22-13)8-23-16-19-12-2-1-5-18-14(12)20-16/h1-7H,8H2,(H,18,19,20)
InChIKey
PKQQCYAHKBLYRA-UHFFFAOYSA-N
Compound name
6-bromo-3-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.9677 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.97498 169.8
[M+Na]+ 409.95692 185.9
[M-H]- 385.96042 178.0
[M+NH4]+ 405.00152 184.7
[M+K]+ 425.93086 173.2
[M+H-H2O]+ 369.96496 169.6
[M+HCOO]- 431.96590 183.3
[M+CH3COO]- 445.98155 183.7
[M+Na-2H]- 407.94237 177.0
[M]+ 386.96715 194.2
[M]- 386.96825 194.2
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.