CID 21893716

4-(2-methylpropoxy)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CC(C)COC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H13NO/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9H,8H2,1-2H3

InChIKey

QWMUMFXFUCDJJI-UHFFFAOYSA-N

Compound name

4-(2-methylpropoxy)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 175.09972 Da
Monoisotopic Mass: 2.9
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]+	176.10700	139.0
[M+Na]+	198.08894	151.2
[M+NH4]+	193.13354	144.2
[M+K]+	214.06288	141.6
[M-H]-	174.09244	134.1
[M+Na-2H]-	196.07439	143.4
[M]+	175.09917	138.5
[M]-	175.10027	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe