CID 6184

Hexanal

Structural Information

Molecular Formula

C₆H₁₂O

SMILES

CCCCCC=O

InChI

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

InChIKey

JARKCYVAAOWBJS-UHFFFAOYSA-N

Compound name

hexanal

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1070
References: 115750
Patents: 100.08881 Da
Monoisotopic Mass: 1.8
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]+	101.096086	119.9
[M+Na]+	123.078028	127.5
[M-H]-	99.081534	120.3
[M+NH4]+	118.122633	143.4
[M+K]+	139.051968	127.3
[M+H-H2O]+	83.086070	115.8
[M+HCOO]-	145.087011	144.2
[M+CH3COO]-	159.102661	168.4
[M+Na-2H]-	121.063476	127.2
[M]+	100.08826142	122.0
[M]-	100.08935858	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe