CID 3066886

111711-48-9

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O6S/c1-2-20-12-8-7-11(15)13(12)21(18,19)10-5-3-9(4-6-10)14(16)17/h3-6,12H,2,7-8H2,1H3
InChIKey
JRUPWSVHCWERNT-UHFFFAOYSA-N
Compound name
5-ethoxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

314.05725 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06453 168.2
[M+Na]+ 337.04647 174.8
[M-H]- 313.04997 174.1
[M+NH4]+ 332.09107 182.5
[M+K]+ 353.02041 168.1
[M+H-H2O]+ 297.05451 165.9
[M+HCOO]- 359.05545 185.4
[M+CH3COO]- 373.07110 193.7
[M+Na-2H]- 335.03192 172.0
[M]+ 314.05670 169.4
[M]- 314.05780 169.4
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