CID 31260

Isoamyl alcohol

Structural Information

Molecular Formula

C₅H₁₂O

SMILES

CC(C)CCO

InChI

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

InChIKey

PHTQWCKDNZKARW-UHFFFAOYSA-N

Compound name

3-methylbutan-1-ol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 677
References: 87408
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]+	111.078028	125.3
[M-H]-	87.081534	117.5
[M+NH4]+	106.122633	141.6
[M+K]+	127.051968	125.5
[M+H-H2O]+	71.086070	114.5
[M+HCOO]-	133.087011	140.2
[M+CH3COO]-	147.102661	164.3
[M+Na-2H]-	109.063476	124.2
[M]+	88.08826142	118.1
[M]-	88.08935858	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe