CID 16727872

Chembl211488

Structural Information

Molecular Formula
C11H9N3O2S
SMILES
COC1=CC=CC(=C1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C11H9N3O2S/c1-16-8-4-2-3-7(5-8)13-11-9(6-12)10(15)14-17-11/h2-5,13H,1H3,(H,14,15)
InChIKey
RUXLXXCDHPCJRU-UHFFFAOYSA-N
Compound name
5-(3-methoxyanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

247.04155 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.04883 158.7
[M+Na]+ 270.03077 170.4
[M-H]- 246.03427 163.0
[M+NH4]+ 265.07537 174.5
[M+K]+ 286.00471 165.3
[M+H-H2O]+ 230.03881 145.1
[M+HCOO]- 292.03975 174.8
[M+CH3COO]- 306.05540 201.0
[M+Na-2H]- 268.01622 160.1
[M]+ 247.04100 155.6
[M]- 247.04210 155.6
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.