CID 3867122

742094-60-6

Structural Information

Molecular Formula
C12H15N3O6S
SMILES
C1CCN(C1)C2=C(C=C(C=C2)S(=O)(=O)NCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O6S/c16-12(17)8-13-22(20,21)9-3-4-10(11(7-9)15(18)19)14-5-1-2-6-14/h3-4,7,13H,1-2,5-6,8H2,(H,16,17)
InChIKey
QRJVNKHBCYPSLO-UHFFFAOYSA-N
Compound name
2-[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.06815 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07543 166.0
[M+Na]+ 352.05737 173.1
[M+NH4]+ 347.10197 170.2
[M+K]+ 368.03131 173.8
[M-H]- 328.06087 166.5
[M+Na-2H]- 350.04282 168.8
[M]+ 329.06760 166.8
[M]- 329.06870 166.8
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

No patent data available for this compound.