CID 6450620

1-(4-nitrostyrenesulphonyl)-2-oxo-5-ethoxypyrrolidine

Structural Information

Molecular Formula
C14H16N2O6S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H16N2O6S/c1-2-22-14-8-7-13(17)15(14)23(20,21)10-9-11-3-5-12(6-4-11)16(18)19/h3-6,9-10,14H,2,7-8H2,1H3/b10-9+
InChIKey
ZBKXCRFTMISRHG-MDZDMXLPSA-N
Compound name
5-ethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]sulfonylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

340.0729 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08018 177.0
[M+Na]+ 363.06212 183.0
[M-H]- 339.06562 182.5
[M+NH4]+ 358.10672 190.1
[M+K]+ 379.03606 175.3
[M+H-H2O]+ 323.07016 174.4
[M+HCOO]- 385.07110 193.7
[M+CH3COO]- 399.08675 198.1
[M+Na-2H]- 361.04757 179.8
[M]+ 340.07235 178.0
[M]- 340.07345 178.0
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

patents stripe