CID 6450622

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

Structural Information

Molecular Formula
C15H18N2O6S
SMILES
CC(C)OC1CCC(=O)N1S(=O)(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H18N2O6S/c1-11(2)23-15-8-7-14(18)16(15)24(21,22)10-9-12-3-5-13(6-4-12)17(19)20/h3-6,9-11,15H,7-8H2,1-2H3/b10-9+
InChIKey
PUJCFQUNEIBKJP-MDZDMXLPSA-N
Compound name
1-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-5-propan-2-yloxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.08856 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.09584 180.5
[M+Na]+ 377.07778 185.7
[M-H]- 353.08128 185.9
[M+NH4]+ 372.12238 193.0
[M+K]+ 393.05172 178.4
[M+H-H2O]+ 337.08582 178.0
[M+HCOO]- 399.08676 195.9
[M+CH3COO]- 413.10241 201.8
[M+Na-2H]- 375.06323 182.0
[M]+ 354.08801 181.3
[M]- 354.08911 181.3
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