CID 3761549

4-hydroxy-1-(2-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C11H12N2O7S
SMILES
C1C(CN(C1C(=O)O)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])O
InChI
InChI=1S/C11H12N2O7S/c14-7-5-9(11(15)16)12(6-7)21(19,20)10-4-2-1-3-8(10)13(17)18/h1-4,7,9,14H,5-6H2,(H,15,16)
InChIKey
HHEFKTMFZXRXIB-UHFFFAOYSA-N
Compound name
4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.03653 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04381 164.5
[M+Na]+ 339.02575 169.7
[M-H]- 315.02925 167.6
[M+NH4]+ 334.07035 176.9
[M+K]+ 354.99969 162.8
[M+H-H2O]+ 299.03379 162.9
[M+HCOO]- 361.03473 178.1
[M+CH3COO]- 375.05038 188.6
[M+Na-2H]- 337.01120 167.8
[M]+ 316.03598 162.5
[M]- 316.03708 162.5
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

No patent data available for this compound.