CID 22116892

Isocyanotoisophthaloyl chloride

Structural Information

Molecular Formula

C₉H₃Cl₂NO₃

SMILES

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

InChI

InChI=1S/C9H3Cl2NO3/c10-8(14)5-1-6(9(11)15)3-7(2-5)12-4-13/h1-3H

InChIKey

QYAMZFPPWQRILI-UHFFFAOYSA-N

Compound name

5-isocyanatobenzene-1,3-dicarbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 190
Patents: 242.949 Da
Monoisotopic Mass: 3.7
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]+	243.95628	143.1
[M+Na]+	265.93822	153.7
[M-H]-	241.94172	148.3
[M+NH4]+	260.98282	162.4
[M+K]+	281.91216	149.3
[M+H-H2O]+	225.94626	139.1
[M+HCOO]-	287.94720	160.2
[M+CH3COO]-	301.96285	193.1
[M+Na-2H]-	263.92367	147.3
[M]+	242.94845	148.4
[M]-	242.94955	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe