CID 2440005

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

Structural Information

Molecular Formula
C15H22N2O4S
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)O
InChI
InChI=1S/C15H22N2O4S/c1-3-17(4-2)22(20,21)12-7-8-14(13(11-12)15(18)19)16-9-5-6-10-16/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKey
HNBOWLIJCWGZLP-UHFFFAOYSA-N
Compound name
5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.13004 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.137316 175.2
[M+Na]+ 349.119258 180.3
[M-H]- 325.122764 180.3
[M+NH4]+ 344.163863 189.6
[M+K]+ 365.093198 177.9
[M+H-H2O]+ 309.127300 168.1
[M+HCOO]- 371.128241 189.5
[M+CH3COO]- 385.143891 207.2
[M+Na-2H]- 347.104706 174.0
[M]+ 326.12949142 177.4
[M]- 326.13058858 177.4
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

patents stripe