CID 3338590

Chembl214348

Structural Information

Molecular Formula
C10H6N4O3S
SMILES
C1=CC(=CC=C1NC2=C(C(=O)NS2)C#N)[N+](=O)[O-]
InChI
InChI=1S/C10H6N4O3S/c11-5-8-9(15)13-18-10(8)12-6-1-3-7(4-2-6)14(16)17/h1-4,12H,(H,13,15)
InChIKey
NSZLUISWKRAIFG-UHFFFAOYSA-N
Compound name
5-(4-nitroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
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

patents stripe