CID 2733263

50528-86-4

Structural Information

Molecular Formula

C₈H₃ClF₃NO

SMILES

C1=CC(=C(C=C1C(F)(F)F)N=C=O)Cl

InChI

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

InChIKey

WEPYOPYMWSHRIW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 468
Patents: 220.98552 Da
Monoisotopic Mass: 4.2
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]+	221.992796	137.1
[M+Na]+	243.974738	148.5
[M-H]-	219.978244	138.9
[M+NH4]+	239.019343	157.2
[M+K]+	259.948678	144.0
[M+H-H2O]+	203.982780	129.9
[M+HCOO]-	265.983721	155.9
[M+CH3COO]-	279.999371	189.3
[M+Na-2H]-	241.960186	143.7
[M]+	220.98497142	136.5
[M]-	220.98606858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe