CID 9813457

1-isocyanato-4-(trichloromethyl)benzene

Structural Information

Molecular Formula

C₈H₄Cl₃NO

SMILES

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

InChI

InChI=1S/C8H4Cl3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H

InChIKey

OETSPPVLTPINEC-UHFFFAOYSA-N

Compound name

1-isocyanato-4-(trichloromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 234.93585 Da
Monoisotopic Mass: 4.3
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]+	235.94313	145.5
[M+Na]+	257.92507	155.9
[M-H]-	233.92857	149.1
[M+NH4]+	252.96967	165.1
[M+K]+	273.89901	150.3
[M+H-H2O]+	217.93311	142.1
[M+HCOO]-	279.93405	156.5
[M+CH3COO]-	293.94970	190.1
[M+Na-2H]-	255.91052	152.1
[M]+	234.93530	148.9
[M]-	234.93640	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe