CID 74897

4-phenylbutyronitrile

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

C1=CC=C(C=C1)CCCC#N

InChI

InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2

InChIKey

ICMVGKQFVMTRLB-UHFFFAOYSA-N

Compound name

4-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1123
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	131.2
[M+Na]+	168.07836	140.6
[M-H]-	144.08186	134.3
[M+NH4]+	163.12296	150.6
[M+K]+	184.05230	137.2
[M+H-H2O]+	128.08640	119.2
[M+HCOO]-	190.08734	151.9
[M+CH3COO]-	204.10299	188.6
[M+Na-2H]-	166.06381	138.6
[M]+	145.08859	126.5
[M]-	145.08969	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe