CID 14981817

3,5-dimethyl-4-methoxybenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC1=CC(=CC(=C1OC)C)C#N

InChI

InChI=1S/C10H11NO/c1-7-4-9(6-11)5-8(2)10(7)12-3/h4-5H,1-3H3

InChIKey

LOWLIBHYJIAZTN-UHFFFAOYSA-N

Compound name

4-methoxy-3,5-dimethylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 161.08406 Da
Monoisotopic Mass: 2.3
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	132.0
[M+Na]+	184.07328	143.7
[M-H]-	160.07678	136.2
[M+NH4]+	179.11788	151.6
[M+K]+	200.04722	141.2
[M+H-H2O]+	144.08132	120.5
[M+HCOO]-	206.08226	152.9
[M+CH3COO]-	220.09791	193.3
[M+Na-2H]-	182.05873	137.5
[M]+	161.08351	129.6
[M]-	161.08461	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe