CID 11084178

4-(3-hydroxypropyl)benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

C1=CC(=CC=C1CCCO)C#N

InChI

InChI=1S/C10H11NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,1-2,7H2

InChIKey

DLSYBKFKTWXZMU-UHFFFAOYSA-N

Compound name

4-(3-hydroxypropyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 161.08406 Da
Monoisotopic Mass: 1.3
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	135.6
[M+Na]+	184.07328	147.8
[M+NH4]+	179.11788	140.8
[M+K]+	200.04722	138.0
[M-H]-	160.07678	130.4
[M+Na-2H]-	182.05873	140.0
[M]+	161.08351	135.1
[M]-	161.08461	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe