CID 26289

4-isopropylbenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

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

InChI

InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3

InChIKey

YFDJCWXBKWRDPW-UHFFFAOYSA-N

Compound name

4-propan-2-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 1623
Patents: 145.08914 Da
Monoisotopic Mass: 3.0
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]+	146.096416	132.0
[M+Na]+	168.078358	141.9
[M-H]-	144.081864	135.5
[M+NH4]+	163.122963	151.6
[M+K]+	184.052298	139.0
[M+H-H2O]+	128.086400	120.2
[M+HCOO]-	190.087341	151.8
[M+CH3COO]-	204.102991	190.3
[M+Na-2H]-	166.063806	137.5
[M]+	145.08859142	127.0
[M]-	145.08968858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe