CID 15743061

22516-99-0

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC1=C(C=CC(=C1)CCC#N)O

InChI

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

InChIKey

HJZKXUMPVHDEBH-UHFFFAOYSA-N

Compound name

3-(4-hydroxy-3-methylphenyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 161.08406 Da
Monoisotopic Mass: 1.9
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]+	162.09134	134.4
[M+Na]+	184.07328	144.9
[M-H]-	160.07678	137.0
[M+NH4]+	179.11788	153.1
[M+K]+	200.04722	141.5
[M+H-H2O]+	144.08132	122.9
[M+HCOO]-	206.08226	154.0
[M+CH3COO]-	220.09791	189.9
[M+Na-2H]-	182.05873	139.9
[M]+	161.08351	130.0
[M]-	161.08461	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe