CID 59850

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

Structural Information

Molecular Formula
C10H7N3O5S
SMILES
COC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O5S/c1-18-9(15)8(14)12-10-11-6-3-2-5(13(16)17)4-7(6)19-10/h2-4H,1H3,(H,11,12,14)
InChIKey
OMGXXYXKRYICJM-UHFFFAOYSA-N
Compound name
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.01065 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.01793 155.7
[M+Na]+ 303.99987 163.5
[M-H]- 280.00337 159.9
[M+NH4]+ 299.04447 172.2
[M+K]+ 319.97381 157.3
[M+H-H2O]+ 264.00791 153.5
[M+HCOO]- 326.00885 176.3
[M+CH3COO]- 340.02450 190.1
[M+Na-2H]- 301.98532 161.6
[M]+ 281.01010 159.0
[M]- 281.01120 159.0
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.