CID 5083975

16588-73-1

Structural Information

Molecular Formula

C₈H₃F₃N₂O₃

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)N=C=O

InChI

InChI=1S/C8H3F3N2O3/c9-8(10,11)6-3-5(13(15)16)1-2-7(6)12-4-14/h1-3H

InChIKey

FWBGKEPRECQBTL-UHFFFAOYSA-N

Compound name

1-isocyanato-4-nitro-2-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 232.00958 Da
Monoisotopic Mass: 3.4
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]+	233.01686	139.4
[M+Na]+	254.99880	148.9
[M+NH4]+	250.04340	144.2
[M+K]+	270.97274	147.0
[M-H]-	231.00230	137.6
[M+Na-2H]-	252.98425	143.9
[M]+	232.00903	139.8
[M]-	232.01013	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe