CID 2787072

88867-96-3

Structural Information

Molecular Formula
C11H12N2O6S
SMILES
C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H12N2O6S/c14-11(15)10-2-1-7-12(10)20(18,19)9-5-3-8(4-6-9)13(16)17/h3-6,10H,1-2,7H2,(H,14,15)
InChIKey
NBPIPGHKYHUOGV-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
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]+ 301.048876 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

literature stripe

Patent stripe

patents stripe