CID 4200739

99741-73-8

Structural Information

Molecular Formula

C₉H₆N₂O₂

SMILES

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

InChI

InChI=1S/C9H6N2O2/c12-6-10-5-8-1-3-9(4-2-8)11-7-13/h1-4H,5H2

InChIKey

XEOANEVNYYOZOX-UHFFFAOYSA-N

Compound name

1-isocyanato-4-(isocyanatomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 608
Patents: 174.04292 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]+	175.05020	131.8
[M+Na]+	197.03214	140.5
[M-H]-	173.03564	138.6
[M+NH4]+	192.07674	152.8
[M+K]+	213.00608	139.0
[M+H-H2O]+	157.04018	125.0
[M+HCOO]-	219.04112	162.7
[M+CH3COO]-	233.05677	186.7
[M+Na-2H]-	195.01759	141.0
[M]+	174.04237	134.3
[M]-	174.04347	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe