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

5
Annotation Hits: 21
References: 80893
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	117.3
[M+Na]+	111.07803	127.7
[M+NH4]+	106.12263	125.9
[M+K]+	127.05197	122.7
[M-H]-	87.081534	116.8
[M+Na-2H]-	109.06348	121.4
[M]+	88.088261	118.5
[M]-	88.089359	118.5

Literature stripe

literature stripe

Patent stripe

patents stripe