CID 3086716

Brn 4788115

Structural Information

Molecular Formula
C13H16N2O6S
SMILES
CC(C)OC1CCC(=O)N1S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O6S/c1-9(2)21-13-8-7-12(16)14(13)22(19,20)11-5-3-10(4-6-11)15(17)18/h3-6,9,13H,7-8H2,1-2H3
InChIKey
DEYWVKAIHKGBDV-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)sulfonyl-5-propan-2-yloxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0729 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08018 168.3
[M+Na]+ 351.06212 177.5
[M+NH4]+ 346.10672 173.3
[M+K]+ 367.03606 177.3
[M-H]- 327.06562 169.3
[M+Na-2H]- 349.04757 171.4
[M]+ 328.07235 169.8
[M]- 328.07345 169.8
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.