CID 5354721

Ethyl 3-(((4-aminophenyl)sulfonyl)hydrazono)butanoate

Structural Information

Molecular Formula
C12H17N3O4S
SMILES
CCOC(=O)C/C(=N/NS(=O)(=O)C1=CC=C(C=C1)N)/C
InChI
InChI=1S/C12H17N3O4S/c1-3-19-12(16)8-9(2)14-15-20(17,18)11-6-4-10(13)5-7-11/h4-7,15H,3,8,13H2,1-2H3/b14-9+
InChIKey
OHLFTKZXQHPAJP-NTEUORMPSA-N
Compound name
ethyl (3E)-3-[(4-aminophenyl)sulfonylhydrazinylidene]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.09396 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10124 166.2
[M+Na]+ 322.08318 171.3
[M-H]- 298.08668 170.3
[M+NH4]+ 317.12778 180.9
[M+K]+ 338.05712 169.0
[M+H-H2O]+ 282.09122 158.4
[M+HCOO]- 344.09216 186.0
[M+CH3COO]- 358.10781 208.0
[M+Na-2H]- 320.06863 168.7
[M]+ 299.09341 168.9
[M]- 299.09451 168.9
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.