CID 2733265

4-chloro-3-(trifluoromethyl)phenyl isocyanate

Structural Information

Molecular Formula

C₈H₃ClF₃NO

SMILES

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

InChI

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

InChIKey

NBJZEUQTGLSUOB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1874
Patents: 220.98552 Da
Monoisotopic Mass: 5.0
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	137.1
[M+Na]+	243.97474	148.5
[M-H]-	219.97824	138.9
[M+NH4]+	239.01934	157.2
[M+K]+	259.94868	144.0
[M+H-H2O]+	203.98278	129.9
[M+HCOO]-	265.98372	155.9
[M+CH3COO]-	279.99937	189.3
[M+Na-2H]-	241.96019	143.7
[M]+	220.98497	136.5
[M]-	220.98607	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe