CID 391715

Nsc691255

Structural Information

Molecular Formula

C₁₄H₉F₂NOS

SMILES

C1=CC=C(C=C1)SC(C2=NC3=CC=CC=C3O2)(F)F

InChI

InChI=1S/C14H9F2NOS/c15-14(16,19-10-6-2-1-3-7-10)13-17-11-8-4-5-9-12(11)18-13/h1-9H

InChIKey

RCJXSAIMCBBJAM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.0373 Da
Monoisotopic Mass: 4.5
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]+	278.04458	156.3
[M+Na]+	300.02652	167.9
[M-H]-	276.03002	161.8
[M+NH4]+	295.07112	173.5
[M+K]+	316.00046	163.6
[M+H-H2O]+	260.03456	148.2
[M+HCOO]-	322.03550	172.6
[M+CH3COO]-	336.05115	169.3
[M+Na-2H]-	298.01197	162.3
[M]+	277.03675	159.3
[M]-	277.03785	159.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.