CID 3113723

1-[(3-nitrophenyl)sulfonyl]proline

Structural Information

Molecular Formula
C11H12N2O6S
SMILES
C1CC(N(C1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15)
InChIKey
XEKBNNVVCDSGBZ-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

300.0416 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04888 159.3
[M+Na]+ 323.03082 168.0
[M+NH4]+ 318.07542 164.2
[M+K]+ 339.00476 168.3
[M-H]- 299.03432 159.7
[M+Na-2H]- 321.01627 162.5
[M]+ 300.04105 160.5
[M]- 300.04215 160.5
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