CID 16727873

Chembl378938

Structural Information

Molecular Formula
C11H9N3O2S
SMILES
COC1=CC=CC=C1NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C11H9N3O2S/c1-16-9-5-3-2-4-8(9)13-11-7(6-12)10(15)14-17-11/h2-5,13H,1H3,(H,14,15)
InChIKey
CYZCIUAPESDFJI-UHFFFAOYSA-N
Compound name
5-(2-methoxyanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
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

literature stripe

Patent stripe

patents stripe