CID 6435791

114642-64-7

Structural Information

Molecular Formula
C11H11N3O7S
SMILES
COC(=O)/C=C/C(=O)NNS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O7S/c1-21-11(16)7-6-10(15)12-13-22(19,20)9-4-2-8(3-5-9)14(17)18/h2-7,13H,1H3,(H,12,15)/b7-6+
InChIKey
IKBUVISYYKSKJT-VOTSOKGWSA-N
Compound name
methyl (E)-4-[2-(4-nitrophenyl)sulfonylhydrazinyl]-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.03177 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.03905 165.9
[M+Na]+ 352.02099 169.8
[M-H]- 328.02449 169.0
[M+NH4]+ 347.06559 177.7
[M+K]+ 367.99493 163.4
[M+H-H2O]+ 312.02903 162.7
[M+HCOO]- 374.02997 185.5
[M+CH3COO]- 388.04562 198.8
[M+Na-2H]- 350.00644 172.0
[M]+ 329.03122 166.6
[M]- 329.03232 166.6
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.