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 166.4
[M+Na]+ 321.08794 172.5
[M-H]- 297.09144 171.9
[M+NH4]+ 316.13254 181.9
[M+K]+ 337.06188 170.5
[M+H-H2O]+ 281.09598 159.7
[M+HCOO]- 343.09692 181.4
[M+CH3COO]- 357.11257 201.2
[M+Na-2H]- 319.07339 166.1
[M]+ 298.09817 168.0
[M]- 298.09927 168.0
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