CID 3113723

67320-37-0

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

7
Patents

300.0416 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.048876 162.7
[M+Na]+ 323.030818 168.1
[M-H]- 299.034324 167.1
[M+NH4]+ 318.075423 176.5
[M+K]+ 339.004758 161.3
[M+H-H2O]+ 283.038860 160.8
[M+HCOO]- 345.039801 177.8
[M+CH3COO]- 359.055451 187.6
[M+Na-2H]- 321.016266 166.4
[M]+ 300.04105142 160.8
[M]- 300.04214858 160.8
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

patents stripe