CID 14169816

114997-91-0

Structural Information

Molecular Formula

C₈H₃ClF₃NO

SMILES

C1=CC2=C(C=C1C(F)(F)F)N=C(O2)Cl

InChI

InChI=1S/C8H3ClF3NO/c9-7-13-5-3-4(8(10,11)12)1-2-6(5)14-7/h1-3H

InChIKey

USIZXRJQPABFJF-UHFFFAOYSA-N

Compound name

2-chloro-5-(trifluoromethyl)-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 220.98552 Da
Monoisotopic Mass: 3.3
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]+	221.99280	136.2
[M+Na]+	243.97474	149.9
[M-H]-	219.97824	137.3
[M+NH4]+	239.01934	156.3
[M+K]+	259.94868	145.9
[M+H-H2O]+	203.98278	128.9
[M+HCOO]-	265.98372	151.8
[M+CH3COO]-	279.99937	184.1
[M+Na-2H]-	241.96019	144.4
[M]+	220.98497	138.1
[M]-	220.98607	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe