CID 59849

Acetic acid, ((6-bromo-2-benzothiazolyl)amino)oxo-, methyl ester

Structural Information

Molecular Formula
C10H7BrN2O3S
SMILES
COC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)Br
InChI
InChI=1S/C10H7BrN2O3S/c1-16-9(15)8(14)13-10-12-6-3-2-5(11)4-7(6)17-10/h2-4H,1H3,(H,12,13,14)
InChIKey
LOOZHJWSYCQZEQ-UHFFFAOYSA-N
Compound name
methyl 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

313.93607 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.94335 151.3
[M+Na]+ 336.92529 164.8
[M-H]- 312.92879 158.4
[M+NH4]+ 331.96989 171.9
[M+K]+ 352.89923 153.6
[M+H-H2O]+ 296.93333 151.2
[M+HCOO]- 358.93427 169.1
[M+CH3COO]- 372.94992 198.6
[M+Na-2H]- 334.91074 156.6
[M]+ 313.93552 175.3
[M]- 313.93662 175.3
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.