CID 55295

((6-bromo-2-benzothiazolyl)amino)oxoacetic acid ethyl ester

Structural Information

Molecular Formula
C11H9BrN2O3S
SMILES
CCOC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)Br
InChI
InChI=1S/C11H9BrN2O3S/c1-2-17-10(16)9(15)14-11-13-7-4-3-6(12)5-8(7)18-11/h3-5H,2H2,1H3,(H,13,14,15)
InChIKey
GMQRCZGPJFAZIB-UHFFFAOYSA-N
Compound name
ethyl 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.95172 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.95900 155.8
[M+Na]+ 350.94094 168.9
[M-H]- 326.94444 162.7
[M+NH4]+ 345.98554 175.9
[M+K]+ 366.91488 157.5
[M+H-H2O]+ 310.94898 155.5
[M+HCOO]- 372.94992 173.3
[M+CH3COO]- 386.96557 201.3
[M+Na-2H]- 348.92639 160.6
[M]+ 327.95117 180.1
[M]- 327.95227 180.1
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.