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: 274
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	134.5
[M+Na]+	184.07328	147.3
[M+NH4]+	179.11788	143.4
[M+K]+	200.04722	139.3
[M-H]-	160.07678	137.7
[M+Na-2H]-	182.05873	142.7
[M]+	161.08351	137.2
[M]-	161.08461	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe