CID 2437275

5-(dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)O
InChI
InChI=1S/C13H18N2O4S/c1-14(2)20(18,19)10-5-6-12(11(9-10)13(16)17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKey
DNSUUQZBMYTPIN-UHFFFAOYSA-N
Compound name
5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

298.09872 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 166.1
[M+Na]+ 321.08794 174.0
[M+NH4]+ 316.13254 171.8
[M+K]+ 337.06188 171.1
[M-H]- 297.09144 166.7
[M+Na-2H]- 319.07339 169.8
[M]+ 298.09817 167.5
[M]- 298.09927 167.5
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

patents stripe