CID 28299288

1-ethyl-4-(isocyanatomethyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CCC1=CC=C(C=C1)CN=C=O

InChI

InChI=1S/C10H11NO/c1-2-9-3-5-10(6-4-9)7-11-8-12/h3-6H,2,7H2,1H3

InChIKey

HVJNCBQCVDQHAS-UHFFFAOYSA-N

Compound name

1-ethyl-4-(isocyanatomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 161.08406 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]+	162.09134	134.0
[M+Na]+	184.07328	147.2
[M+NH4]+	179.11788	142.9
[M+K]+	200.04722	139.4
[M-H]-	160.07678	137.3
[M+Na-2H]-	182.05873	142.0
[M]+	161.08351	136.8
[M]-	161.08461	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe