CID 2738250

Maybridge3_006129

Structural Information

Molecular Formula

C₁₆H₁₄FN₃O₃S

SMILES

C1CC(N(C1)S(=O)(=O)C2=CC=CC3=NON=C32)C4=CC=C(C=C4)F

InChI

InChI=1S/C16H14FN3O3S/c17-12-8-6-11(7-9-12)14-4-2-10-20(14)24(21,22)15-5-1-3-13-16(15)19-23-18-13/h1,3,5-9,14H,2,4,10H2

InChIKey

IDTNUZPGPRAHIY-UHFFFAOYSA-N

Compound name

4-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 347.074 Da
Monoisotopic Mass: 2.4
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]+	348.081276	176.5
[M+Na]+	370.063218	188.2
[M-H]-	346.066724	184.5
[M+NH4]+	365.107823	189.8
[M+K]+	386.037158	184.2
[M+H-H2O]+	330.071260	168.5
[M+HCOO]-	392.072201	190.7
[M+CH3COO]-	406.087851	188.2
[M+Na-2H]-	368.048666	177.9
[M]+	347.07345142	180.2
[M]-	347.07454858	180.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.