CID 3427666

3-phenylpropyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

C1=CC=C(C=C1)CCCN=C=O

InChI

InChI=1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

InChIKey

WPABAKMRZCBXTO-UHFFFAOYSA-N

Compound name

3-isocyanatopropylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 301
Patents: 161.08406 Da
Monoisotopic Mass: 3.3
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	132.7
[M+Na]+	184.07328	139.9
[M-H]-	160.07678	137.5
[M+NH4]+	179.11788	153.8
[M+K]+	200.04722	138.0
[M+H-H2O]+	144.08132	126.4
[M+HCOO]-	206.08226	160.2
[M+CH3COO]-	220.09791	181.5
[M+Na-2H]-	182.05873	141.3
[M]+	161.08351	134.1
[M]-	161.08461	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe