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

3
Patents

326.13004 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13732 175.2
[M+Na]+ 349.11926 180.3
[M-H]- 325.12276 180.3
[M+NH4]+ 344.16386 189.6
[M+K]+ 365.09320 177.9
[M+H-H2O]+ 309.12730 168.1
[M+HCOO]- 371.12824 189.5
[M+CH3COO]- 385.14389 207.2
[M+Na-2H]- 347.10471 174.0
[M]+ 326.12949 177.4
[M]- 326.13059 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