CID 2952881

603118-19-0

Structural Information

Molecular Formula

C₁₂H₁₅NO₅S

SMILES

C1CC(OC1)CNS(=O)(=O)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C12H15NO5S/c14-12(15)9-3-1-5-11(7-9)19(16,17)13-8-10-4-2-6-18-10/h1,3,5,7,10,13H,2,4,6,8H2,(H,14,15)

InChIKey

SFOGRWODCWJHPB-UHFFFAOYSA-N

Compound name

3-(oxolan-2-ylmethylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 285.0671 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	286.074376	161.5
[M+Na]+	308.056318	167.0
[M-H]-	284.059824	167.3
[M+NH4]+	303.100923	176.6
[M+K]+	324.030258	165.3
[M+H-H2O]+	268.064360	155.6
[M+HCOO]-	330.065301	177.1
[M+CH3COO]-	344.080951	193.4
[M+Na-2H]-	306.041766	164.0
[M]+	285.06655142	162.5
[M]-	285.06764858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe