CID 391719

Nsc691259

Structural Information

Molecular Formula

C₁₂H₇F₂N₃OS

SMILES

C1=CC=C2C(=C1)N=C(O2)C(F)(F)SC3=NC=CC=N3

InChI

InChI=1S/C12H7F2N3OS/c13-12(14,19-11-15-6-3-7-16-11)10-17-8-4-1-2-5-9(8)18-10/h1-7H

InChIKey

CHKAYUQQMBQSBU-UHFFFAOYSA-N

Compound name

2-[difluoro(pyrimidin-2-ylsulfanyl)methyl]-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 279.0278 Da
Monoisotopic Mass: 3.2
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]+	280.03508	155.7
[M+Na]+	302.01702	168.1
[M-H]-	278.02052	158.6
[M+NH4]+	297.06162	170.0
[M+K]+	317.99096	163.8
[M+H-H2O]+	262.02506	146.2
[M+HCOO]-	324.02600	169.9
[M+CH3COO]-	338.04165	168.0
[M+Na-2H]-	300.00247	162.2
[M]+	279.02725	158.8
[M]-	279.02835	158.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.