CID 94460

3,5-dichlorophenyl isocyanate

Structural Information

Molecular Formula

C₇H₃Cl₂NO

SMILES

C1=C(C=C(C=C1Cl)Cl)N=C=O

InChI

InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H

InChIKey

XEFUJGURFLOFAN-UHFFFAOYSA-N

Compound name

1,3-dichloro-5-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 2536
Patents: 186.95917 Da
Monoisotopic Mass: 4.0
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]+	187.966446	131.9
[M+Na]+	209.948388	143.3
[M-H]-	185.951894	136.9
[M+NH4]+	204.992993	153.7
[M+K]+	225.922328	138.6
[M+H-H2O]+	169.956430	128.1
[M+HCOO]-	231.957371	150.4
[M+CH3COO]-	245.973021	183.2
[M+Na-2H]-	207.933836	139.2
[M]+	186.95862142	135.9
[M]-	186.95971858	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe