CID 391364

Nsc690394

Structural Information

Molecular Formula
C12H7BrN2O3S
SMILES
C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C12H7BrN2O3S/c13-8-3-5-9(6-4-8)15-12(16)10-2-1-7-14-11(10)19(15,17)18/h1-7H
InChIKey
XECDXJIOEYOFGS-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.93607 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.94335 153.0
[M+Na]+ 360.92529 169.3
[M-H]- 336.92879 162.3
[M+NH4]+ 355.96989 173.8
[M+K]+ 376.89923 157.2
[M+H-H2O]+ 320.93333 153.9
[M+HCOO]- 382.93427 169.3
[M+CH3COO]- 396.94992 168.7
[M+Na-2H]- 358.91074 159.6
[M]+ 337.93552 176.2
[M]- 337.93662 176.2
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

No patent data available for this compound.