CID 393175

Nsc694629

Structural Information

Molecular Formula
C12H7N3O5S
SMILES
C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H7N3O5S/c16-12-10-2-1-7-13-11(10)21(19,20)14(12)8-3-5-9(6-4-8)15(17)18/h1-7H
InChIKey
ORGKRRLYUOUWIU-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-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

305.01065 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01793 161.6
[M+Na]+ 327.99987 172.0
[M-H]- 304.00337 168.0
[M+NH4]+ 323.04447 178.0
[M+K]+ 343.97381 163.8
[M+H-H2O]+ 288.00791 159.0
[M+HCOO]- 350.00885 180.1
[M+CH3COO]- 364.02450 192.3
[M+Na-2H]- 325.98532 168.8
[M]+ 305.01010 163.6
[M]- 305.01120 163.6
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.