CID 6435794

2-butenedioic acid, (e)-, monomethyl ester, 2-((4-(aminosulfonyl)phenyl)sulfonyl)hydrazide

Structural Information

Molecular Formula
C11H13N3O7S2
SMILES
COC(=O)/C=C/C(=O)NNS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C11H13N3O7S2/c1-21-11(16)7-6-10(15)13-14-23(19,20)9-4-2-8(3-5-9)22(12,17)18/h2-7,14H,1H3,(H,13,15)(H2,12,17,18)/b7-6+
InChIKey
NGPPEDWLJAJCIE-VOTSOKGWSA-N
Compound name
methyl (E)-4-oxo-4-[2-(4-sulfamoylphenyl)sulfonylhydrazinyl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0195 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.02678 177.0
[M+Na]+ 386.00872 181.1
[M-H]- 362.01222 178.5
[M+NH4]+ 381.05332 187.3
[M+K]+ 401.98266 176.8
[M+H-H2O]+ 346.01676 169.1
[M+HCOO]- 408.01770 189.0
[M+CH3COO]- 422.03335 211.4
[M+Na-2H]- 383.99417 180.8
[M]+ 363.01895 179.1
[M]- 363.02005 179.1
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.