CID 393162

Nsc694616

Structural Information

Molecular Formula
C12H6BrN3O3S
SMILES
C1=CC(=CC=C1N2C(=O)C3=C(S2)N=CC(=C3)[N+](=O)[O-])Br
InChI
InChI=1S/C12H6BrN3O3S/c13-7-1-3-8(4-2-7)15-12(17)10-5-9(16(18)19)6-14-11(10)20-15/h1-6H
InChIKey
APCZVVNESMLVLD-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-nitro-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.9313 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.93858 158.7
[M+Na]+ 373.92052 173.1
[M-H]- 349.92402 168.3
[M+NH4]+ 368.96512 176.0
[M+K]+ 389.89446 156.9
[M+H-H2O]+ 333.92856 162.0
[M+HCOO]- 395.92950 177.4
[M+CH3COO]- 409.94515 199.0
[M+Na-2H]- 371.90597 167.1
[M]+ 350.93075 181.0
[M]- 350.93185 181.0
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.