CID 3086703

111711-70-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05725 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.064526 168.2
[M+Na]+ 337.046468 174.8
[M-H]- 313.049974 174.1
[M+NH4]+ 332.091073 182.5
[M+K]+ 353.020408 168.1
[M+H-H2O]+ 297.054510 165.9
[M+HCOO]- 359.055451 185.4
[M+CH3COO]- 373.071101 193.7
[M+Na-2H]- 335.031916 172.0
[M]+ 314.05670142 169.4
[M]- 314.05779858 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

No patent data available for this compound.