CID 59759950

3-ethyl-4-hydroxy-5-methylbenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CCC1=C(C(=CC(=C1)C#N)C)O

InChI

InChI=1S/C10H11NO/c1-3-9-5-8(6-11)4-7(2)10(9)12/h4-5,12H,3H2,1-2H3

InChIKey

XIRUBRCWEBCUOG-UHFFFAOYSA-N

Compound name

3-ethyl-4-hydroxy-5-methylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 161.08406 Da
Monoisotopic Mass: 2.4
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	133.1
[M+Na]+	184.07328	145.9
[M+NH4]+	179.11788	138.3
[M+K]+	200.04722	136.6
[M-H]-	160.07678	128.0
[M+Na-2H]-	182.05873	137.2
[M]+	161.08351	132.7
[M]-	161.08461	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe