CID 393173

Nsc694627

Structural Information

Molecular Formula
C12H6BrN3O5S
SMILES
C1=CC(=CC=C1N2C(=O)C3=C(S2(=O)=O)N=CC(=C3)[N+](=O)[O-])Br
InChI
InChI=1S/C12H6BrN3O5S/c13-7-1-3-8(4-2-7)15-12(17)10-5-9(16(18)19)6-14-11(10)22(15,20)21/h1-6H
InChIKey
IZANEIVAZQJQRA-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-nitro-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

382.92114 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.92842 162.1
[M+Na]+ 405.91036 175.8
[M-H]- 381.91386 171.2
[M+NH4]+ 400.95496 179.6
[M+K]+ 421.88430 160.3
[M+H-H2O]+ 365.91840 166.1
[M+HCOO]- 427.91934 178.6
[M+CH3COO]- 441.93499 202.5
[M+Na-2H]- 403.89581 170.6
[M]+ 382.92059 183.9
[M]- 382.92169 183.9
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.