CID 16727880

Chembl210154

Structural Information

Molecular Formula
C12H9N3O3S
SMILES
COC(=O)C1=CC(=CC=C1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C12H9N3O3S/c1-18-12(17)7-3-2-4-8(5-7)14-11-9(6-13)10(16)15-19-11/h2-5,14H,1H3,(H,15,16)
InChIKey
COROHTXLUARPRB-UHFFFAOYSA-N
Compound name
methyl 3-[(4-cyano-3-oxo-1,2-thiazol-5-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.03647 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.04375 167.4
[M+Na]+ 298.02569 178.3
[M-H]- 274.02919 171.6
[M+NH4]+ 293.07029 181.9
[M+K]+ 313.99963 173.5
[M+H-H2O]+ 258.03373 153.6
[M+HCOO]- 320.03467 182.5
[M+CH3COO]- 334.05032 205.1
[M+Na-2H]- 296.01114 167.3
[M]+ 275.03592 164.4
[M]- 275.03702 164.4
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.