CID 15133751

131337-75-2

Structural Information

Molecular Formula

C₉H₅ClF₃NO

SMILES

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

InChI

InChI=1S/C9H5ClF3NO/c10-4-8-14-6-3-5(9(11,12)13)1-2-7(6)15-8/h1-3H,4H2

InChIKey

PSLXDVMPZACQOM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 235.00117 Da
Monoisotopic Mass: 3.1
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]+	236.00845	141.2
[M+Na]+	257.99039	154.4
[M-H]-	233.99389	142.1
[M+NH4]+	253.03499	160.7
[M+K]+	273.96433	150.2
[M+H-H2O]+	217.99843	133.6
[M+HCOO]-	279.99937	156.4
[M+CH3COO]-	294.01502	187.1
[M+Na-2H]-	255.97584	148.8
[M]+	235.00062	143.4
[M]-	235.00172	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe