CID 8105

1,5-pentanediol

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

C(CCO)CCO

InChI

InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

InChIKey

ALQSHHUCVQOPAS-UHFFFAOYSA-N

Compound name

pentane-1,5-diol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 69
References: 11792
Patents: 104.08373 Da
Monoisotopic Mass: -0.1
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]+	105.09101	120.3
[M+Na]+	127.07295	130.0
[M+NH4]+	122.11755	128.0
[M+K]+	143.04689	125.0
[M-H]-	103.07645	118.9
[M+Na-2H]-	125.05840	123.6
[M]+	104.08318	121.0
[M]-	104.08428	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe