CID 59851

6-benzothiazolecarboxylic acid, 2-((methoxyoxoacetyl)amino)-, ethyl ester

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
CCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)OC
InChI
InChI=1S/C13H12N2O5S/c1-3-20-11(17)7-4-5-8-9(6-7)21-13(14-8)15-10(16)12(18)19-2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKey
YXSXKZMPSNWLFW-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-methoxy-2-oxoacetyl)amino]-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0467 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.053976 167.3
[M+Na]+ 331.035918 175.8
[M-H]- 307.039424 171.4
[M+NH4]+ 326.080523 184.0
[M+K]+ 347.009858 174.0
[M+H-H2O]+ 291.043960 160.7
[M+HCOO]- 353.044901 185.7
[M+CH3COO]- 367.060551 201.9
[M+Na-2H]- 329.021366 168.7
[M]+ 308.04615142 175.5
[M]- 308.04724858 175.5
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.