CID 767690

7326-79-6

Structural Information

Molecular Formula
C11H13NO4S
SMILES
C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)17(15,16)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKey
UZMCSTKSVWZMJA-UHFFFAOYSA-N
Compound name
3-pyrrolidin-1-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

71
Patents

255.05653 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063806 155.3
[M+Na]+ 278.045748 162.4
[M-H]- 254.049254 159.5
[M+NH4]+ 273.090353 172.2
[M+K]+ 294.019688 159.5
[M+H-H2O]+ 238.053790 149.3
[M+HCOO]- 300.054731 169.6
[M+CH3COO]- 314.070381 185.6
[M+Na-2H]- 276.031196 156.4
[M]+ 255.05598142 155.3
[M]- 255.05707858 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe