CID 9948894

Pyriftalid

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₄S

SMILES

CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1

InChI

InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3

InChIKey

RRKHIAYNPVQKEF-UHFFFAOYSA-N

Compound name

7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 17796
Patents: 318.0674 Da
Monoisotopic Mass: 3.0
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]+	319.074676	170.5
[M+Na]+	341.056618	181.9
[M-H]-	317.060124	177.5
[M+NH4]+	336.101223	185.1
[M+K]+	357.030558	179.2
[M+H-H2O]+	301.064660	163.2
[M+HCOO]-	363.065601	186.4
[M+CH3COO]-	377.081251	205.3
[M+Na-2H]-	339.042066	171.9
[M]+	318.06685142	179.1
[M]-	318.06794858	179.1

Literature stripe

literature stripe

Patent stripe

patents stripe