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]+ 309.05398 167.3
[M+Na]+ 331.03592 175.8
[M-H]- 307.03942 171.4
[M+NH4]+ 326.08052 184.0
[M+K]+ 347.00986 174.0
[M+H-H2O]+ 291.04396 160.7
[M+HCOO]- 353.04490 185.7
[M+CH3COO]- 367.06055 201.9
[M+Na-2H]- 329.02137 168.7
[M]+ 308.04615 175.5
[M]- 308.04725 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.