CID 99613238

Sodium 3-(pyrrolidine-1-sulfonyl)benzene-1-sulfinate

Structural Information

Molecular Formula
C10H13NO4S2
SMILES
C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)S(=O)O
InChI
InChI=1S/C10H13NO4S2/c12-16(13)9-4-3-5-10(8-9)17(14,15)11-6-1-2-7-11/h3-5,8H,1-2,6-7H2,(H,12,13)
InChIKey
NGMBOGKPOSXPOS-UHFFFAOYSA-N
Compound name
3-pyrrolidin-1-ylsulfonylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0286 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03588 159.4
[M+Na]+ 298.01782 167.0
[M-H]- 274.02132 163.3
[M+NH4]+ 293.06242 175.7
[M+K]+ 313.99176 162.8
[M+H-H2O]+ 258.02586 153.9
[M+HCOO]- 320.02680 168.6
[M+CH3COO]- 334.04245 187.5
[M+Na-2H]- 296.00327 159.3
[M]+ 275.02805 160.1
[M]- 275.02915 160.1
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.