CID 16727876

Chembl214067

Structural Information

Molecular Formula
C10H6N4O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C10H6N4O3S/c11-5-8-9(15)13-18-10(8)12-6-2-1-3-7(4-6)14(16)17/h1-4,12H,(H,13,15)
InChIKey
GBXLUSPIADSJRX-UHFFFAOYSA-N
Compound name
5-(3-nitroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.01605 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.02333 164.8
[M+Na]+ 285.00527 174.4
[M-H]- 261.00877 168.7
[M+NH4]+ 280.04987 178.5
[M+K]+ 300.97921 165.7
[M+H-H2O]+ 245.01331 154.6
[M+HCOO]- 307.01425 181.2
[M+CH3COO]- 321.02990 197.4
[M+Na-2H]- 282.99072 167.8
[M]+ 262.01550 157.8
[M]- 262.01660 157.8
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.