CID 2734775

3-phenylpropylisocyanide

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

[C-]#[N+]CCCC1=CC=CC=C1

InChI

InChI=1S/C10H11N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2

InChIKey

ZQMZCHTXHCEALS-UHFFFAOYSA-N

Compound name

3-isocyanopropylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 145.08914 Da
Monoisotopic Mass: 2.2
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]+	146.09642	136.7
[M+Na]+	168.07836	145.6
[M-H]-	144.08186	138.4
[M+NH4]+	163.12296	155.1
[M+K]+	184.05230	137.2
[M+H-H2O]+	128.08640	129.3
[M+HCOO]-	190.08734	156.4
[M+CH3COO]-	204.10299	180.3
[M+Na-2H]-	166.06381	144.2
[M]+	145.08859	128.7
[M]-	145.08969	128.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe