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

14
Patents

298.09872 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.105996 166.4
[M+Na]+ 321.087938 172.5
[M-H]- 297.091444 171.9
[M+NH4]+ 316.132543 181.9
[M+K]+ 337.061878 170.5
[M+H-H2O]+ 281.095980 159.7
[M+HCOO]- 343.096921 181.4
[M+CH3COO]- 357.112571 201.2
[M+Na-2H]- 319.073386 166.1
[M]+ 298.09817142 168.0
[M]- 298.09926858 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