CID 372591

Nsc647952

Structural Information

Molecular Formula
C12H15N3O5S
SMILES
CCOC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C12H15N3O5S/c1-3-20-12(17)11(8(2)16)15-14-9-4-6-10(7-5-9)21(13,18)19/h4-7,11H,3H2,1-2H3,(H2,13,18,19)
InChIKey
OPFIYHKEUYUKOO-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.07324 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08052 168.1
[M+Na]+ 336.06246 173.3
[M-H]- 312.06596 173.6
[M+NH4]+ 331.10706 182.6
[M+K]+ 352.03640 172.6
[M+H-H2O]+ 296.07050 160.0
[M+HCOO]- 358.07144 188.7
[M+CH3COO]- 372.08709 212.6
[M+Na-2H]- 334.04791 170.2
[M]+ 313.07269 172.8
[M]- 313.07379 172.8
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.