CID 92298

4-(trifluoromethoxy)phenyl isocyanate

Structural Information

Molecular Formula

C₈H₄F₃NO₂

SMILES

C1=CC(=CC=C1N=C=O)OC(F)(F)F

InChI

InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H

InChIKey

LGPKFIGMLPDYEA-UHFFFAOYSA-N

Compound name

1-isocyanato-4-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1984
Patents: 203.01941 Da
Monoisotopic Mass: 3.9
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]+	204.02669	134.8
[M+Na]+	226.00863	144.4
[M-H]-	202.01213	136.4
[M+NH4]+	221.05323	154.3
[M+K]+	241.98257	142.5
[M+H-H2O]+	186.01667	126.4
[M+HCOO]-	248.01761	158.3
[M+CH3COO]-	262.03326	186.4
[M+Na-2H]-	223.99408	142.5
[M]+	203.01886	133.1
[M]-	203.01996	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe