CID 11428

3-pentanol

Structural Information

Molecular Formula

C₅H₁₂O

SMILES

CCC(CC)O

InChI

InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3

InChIKey

AQIXEPGDORPWBJ-UHFFFAOYSA-N

Compound name

pentan-3-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 21
References: 103984
Patents: 88.08881 Da
Monoisotopic Mass: 1.2
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]+	89.096086	118.3
[M+Na]+	111.07803	125.3
[M-H]-	87.081534	117.5
[M+NH4]+	106.12263	141.6
[M+K]+	127.05197	125.5
[M+H-H2O]+	71.086070	114.5
[M+HCOO]-	133.08701	140.2
[M+CH3COO]-	147.10266	164.3
[M+Na-2H]-	109.06348	124.2
[M]+	88.088261	118.1
[M]-	88.089359	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe