CID 1652848

326024-05-9

Structural Information

Molecular Formula
C11H13NO5S
SMILES
C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C11H13NO5S/c13-10-4-3-8(7-9(10)11(14)15)18(16,17)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6H2,(H,14,15)
InChIKey
JQBNNVRJHMJMMK-UHFFFAOYSA-N
Compound name
2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

271.05145 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05873 157.9
[M+Na]+ 294.04067 165.1
[M-H]- 270.04417 161.0
[M+NH4]+ 289.08527 173.5
[M+K]+ 310.01461 161.9
[M+H-H2O]+ 254.04871 152.2
[M+HCOO]- 316.04965 170.8
[M+CH3COO]- 330.06530 186.7
[M+Na-2H]- 292.02612 158.3
[M]+ 271.05090 157.9
[M]- 271.05200 157.9
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