CID 6276

1-pentanol

Structural Information

Molecular Formula

C₅H₁₂O

SMILES

CCCCCO

InChI

InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

InChIKey

AMQJEAYHLZJPGS-UHFFFAOYSA-N

Compound name

pentan-1-ol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 524
References: 114987
Patents: 88.08881 Da
Monoisotopic Mass: 1.6
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	117.9
[M+Na]+	111.078028	125.1
[M-H]-	87.081534	116.9
[M+NH4]+	106.122633	141.2
[M+K]+	127.051968	124.8
[M+H-H2O]+	71.086070	114.1
[M+HCOO]-	133.087011	140.7
[M+CH3COO]-	147.102661	163.5
[M+Na-2H]-	109.063476	125.1
[M]+	88.08826142	118.3
[M]-	88.08935858	118.3

Literature stripe

literature stripe

Patent stripe

patents stripe