CID 608953

2-(trifluoromethoxy)phenyl isocyanate

Structural Information

Molecular Formula

C₈H₄F₃NO₂

SMILES

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

InChI

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

InChIKey

CTMGYQHKKIEXKF-UHFFFAOYSA-N

Compound name

1-isocyanato-2-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 561
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	142.8
[M+Na]+	226.00863	151.9
[M+NH4]+	221.05323	148.1
[M+K]+	241.98257	146.7
[M-H]-	202.01213	140.1
[M+Na-2H]-	223.99408	147.6
[M]+	203.01886	142.9
[M]-	203.01996	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe