CID 2815855

Maybridge3_002832

Structural Information

Molecular Formula

C₁₅H₁₄N₄O₂S

SMILES

CCCSC1=C(C=CC=N1)C(=O)NC2=CC=CC3=NON=C32

InChI

InChI=1S/C15H14N4O2S/c1-2-9-22-15-10(5-4-8-16-15)14(20)17-11-6-3-7-12-13(11)19-21-18-12/h3-8H,2,9H2,1H3,(H,17,20)

InChIKey

IFIJKWGUGCTPBY-UHFFFAOYSA-N

Compound name

N-(2,1,3-benzoxadiazol-4-yl)-2-propylsulfanylpyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 314.08374 Da
Monoisotopic Mass: 2.7
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]+	315.091016	169.9
[M+Na]+	337.072958	180.2
[M-H]-	313.076464	175.2
[M+NH4]+	332.117563	182.5
[M+K]+	353.046898	175.9
[M+H-H2O]+	297.081000	161.2
[M+HCOO]-	359.081941	187.1
[M+CH3COO]-	373.097591	181.4
[M+Na-2H]-	335.058406	174.5
[M]+	314.08319142	176.3
[M]-	314.08428858	176.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.