CID 22344016

3-(propan-2-yloxy)benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC(C)OC1=CC=CC(=C1)C#N

InChI

InChI=1S/C10H11NO/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8H,1-2H3

InChIKey

OYUCWSBVVRRERP-UHFFFAOYSA-N

Compound name

3-propan-2-yloxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 161.08406 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]+	162.09134	134.6
[M+Na]+	184.07328	144.5
[M-H]-	160.07678	138.1
[M+NH4]+	179.11788	153.5
[M+K]+	200.04722	142.1
[M+H-H2O]+	144.08132	122.6
[M+HCOO]-	206.08226	154.6
[M+CH3COO]-	220.09791	192.0
[M+Na-2H]-	182.05873	140.1
[M]+	161.08351	130.9
[M]-	161.08461	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe