CID 362273

Nsc625884

Structural Information

Molecular Formula
C12H12N2O4S
SMILES
CCOC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)OC
InChI
InChI=1S/C12H12N2O4S/c1-3-18-11(16)10(15)14-12-13-8-5-4-7(17-2)6-9(8)19-12/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKey
SMTXEVLYROUGMC-UHFFFAOYSA-N
Compound name
ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

280.0518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.059076 160.3
[M+Na]+ 303.041018 169.6
[M-H]- 279.044524 164.5
[M+NH4]+ 298.085623 178.4
[M+K]+ 319.014958 167.3
[M+H-H2O]+ 263.049060 153.8
[M+HCOO]- 325.050001 179.7
[M+CH3COO]- 339.065651 197.3
[M+Na-2H]- 301.026466 162.9
[M]+ 280.05125142 168.1
[M]- 280.05234858 168.1
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