CID 31262

1,3-phenylene diisocyanate

Structural Information

Molecular Formula

C₈H₄N₂O₂

SMILES

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

InChI

InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H

InChIKey

VGHSXKTVMPXHNG-UHFFFAOYSA-N

Compound name

1,3-diisocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 55239
Patents: 160.02728 Da
Monoisotopic Mass: 3.5
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]+	161.034556	127.1
[M+Na]+	183.016498	136.3
[M-H]-	159.020004	134.1
[M+NH4]+	178.061103	148.7
[M+K]+	198.990438	135.0
[M+H-H2O]+	143.024540	120.6
[M+HCOO]-	205.025481	158.4
[M+CH3COO]-	219.041131	183.6
[M+Na-2H]-	181.001946	136.9
[M]+	160.02673142	129.2
[M]-	160.02782858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe