CID 117841

26684-57-1

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

C1=CN=CC=C1C(CCO)CCO

InChI

InChI=1S/C10H15NO2/c12-7-3-10(4-8-13)9-1-5-11-6-2-9/h1-2,5-6,10,12-13H,3-4,7-8H2

InChIKey

IVTBMCOJNSRTAY-UHFFFAOYSA-N

Compound name

3-pyridin-4-ylpentane-1,5-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 181.11028 Da
Monoisotopic Mass: 0.3
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]+	182.117556	140.9
[M+Na]+	204.099498	146.7
[M-H]-	180.103004	140.0
[M+NH4]+	199.144103	158.0
[M+K]+	220.073438	144.1
[M+H-H2O]+	164.107540	134.4
[M+HCOO]-	226.108481	160.3
[M+CH3COO]-	240.124131	176.6
[M+Na-2H]-	202.084946	146.4
[M]+	181.10973142	140.1
[M]-	181.11082858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe