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 168.8
[M+Na]+ 352.05737 172.6
[M-H]- 328.06087 172.7
[M+NH4]+ 347.10197 180.9
[M+K]+ 368.03131 165.5
[M+H-H2O]+ 312.06541 166.2
[M+HCOO]- 374.06635 184.5
[M+CH3COO]- 388.08200 195.6
[M+Na-2H]- 350.04282 173.1
[M]+ 329.06760 166.4
[M]- 329.06870 166.4
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.