CID 393164

Nsc694618

Structural Information

Molecular Formula
C12H6N4O5S
SMILES
C1=CC(=CC=C1N2C(=O)C3=C(S2)N=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6N4O5S/c17-12-10-5-9(16(20)21)6-13-11(10)22-14(12)7-1-3-8(4-2-7)15(18)19/h1-6H
InChIKey
HIFFZHAFMRRMFV-UHFFFAOYSA-N
Compound name
5-nitro-2-(4-nitrophenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0059 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.01318 166.9
[M+Na]+ 340.99512 175.0
[M-H]- 316.99862 173.5
[M+NH4]+ 336.03972 179.3
[M+K]+ 356.96906 162.5
[M+H-H2O]+ 301.00316 167.2
[M+HCOO]- 363.00410 187.2
[M+CH3COO]- 377.01975 192.2
[M+Na-2H]- 338.98057 175.9
[M]+ 318.00535 167.0
[M]- 318.00645 167.0
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.