CID 763651

4-(pyrrolidine-1-sulfonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

9
References

50
Patents

255.05653 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06381 155.3
[M+Na]+ 278.04575 162.4
[M-H]- 254.04925 159.5
[M+NH4]+ 273.09035 172.2
[M+K]+ 294.01969 159.5
[M+H-H2O]+ 238.05379 149.3
[M+HCOO]- 300.05473 169.6
[M+CH3COO]- 314.07038 185.6
[M+Na-2H]- 276.03120 156.4
[M]+ 255.05598 155.3
[M]- 255.05708 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