CID 3067710

81865-32-9

Structural Information

Molecular Formula
C12H16N2O5S
SMILES
CCOC(=O)CN(C(=O)C)S(=O)(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C12H16N2O5S/c1-3-19-12(16)8-14(9(2)15)20(17,18)11-6-4-10(13)5-7-11/h4-7H,3,8,13H2,1-2H3
InChIKey
LIATXQVDBCEWRY-UHFFFAOYSA-N
Compound name
ethyl 2-[acetyl-(4-aminophenyl)sulfonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.078 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08528 165.5
[M+Na]+ 323.06722 171.0
[M-H]- 299.07072 169.7
[M+NH4]+ 318.11182 180.3
[M+K]+ 339.04116 170.0
[M+H-H2O]+ 283.07526 158.1
[M+HCOO]- 345.07620 183.6
[M+CH3COO]- 359.09185 205.8
[M+Na-2H]- 321.05267 166.6
[M]+ 300.07745 169.9
[M]- 300.07855 169.9
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.