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]+ 329.080176 171.7
[M+Na]+ 351.062118 177.5
[M-H]- 327.065624 177.5
[M+NH4]+ 346.106723 185.3
[M+K]+ 367.036058 171.2
[M+H-H2O]+ 311.070160 169.5
[M+HCOO]- 373.071101 187.6
[M+CH3COO]- 387.086751 197.4
[M+Na-2H]- 349.047566 174.2
[M]+ 328.07235142 172.7
[M]- 328.07344858 172.7
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.