CID 13907

Isocyanic acid, p-xylylene ester

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

C1=CC(=CC=C1CN=C=O)CN=C=O

InChI

InChI=1S/C10H8N2O2/c13-7-11-5-9-1-2-10(4-3-9)6-12-8-14/h1-4H,5-6H2

InChIKey

OHLKMGYGBHFODF-UHFFFAOYSA-N

Compound name

1,4-bis(isocyanatomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 30772
Patents: 188.05858 Da
Monoisotopic Mass: 3.4
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]+	189.065856	136.4
[M+Na]+	211.047798	144.7
[M-H]-	187.051304	143.0
[M+NH4]+	206.092403	156.9
[M+K]+	227.021738	142.9
[M+H-H2O]+	171.055840	129.4
[M+HCOO]-	233.056781	167.0
[M+CH3COO]-	247.072431	189.7
[M+Na-2H]-	209.033246	145.1
[M]+	188.05803142	139.3
[M]-	188.05912858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe