CID 59846

Acetic acid, ((6-(aminosulfonyl)-2-benzothiazolyl)amino)oxo-, ethyl ester

Structural Information

Molecular Formula
C11H11N3O5S2
SMILES
CCOC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C11H11N3O5S2/c1-2-19-10(16)9(15)14-11-13-7-4-3-6(21(12,17)18)5-8(7)20-11/h3-5H,2H2,1H3,(H2,12,17,18)(H,13,14,15)
InChIKey
AWTCTAGPFRAGIS-UHFFFAOYSA-N
Compound name
ethyl 2-oxo-2-[(6-sulfamoyl-1,3-benzothiazol-2-yl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.014 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02128 170.6
[M+Na]+ 352.00322 179.3
[M-H]- 328.00672 173.6
[M+NH4]+ 347.04782 185.7
[M+K]+ 367.97716 175.2
[M+H-H2O]+ 312.01126 164.6
[M+HCOO]- 374.01220 183.6
[M+CH3COO]- 388.02785 204.5
[M+Na-2H]- 349.98867 173.7
[M]+ 329.01345 176.4
[M]- 329.01455 176.4
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.