CID 8103

1-hexanol

Structural Information

Molecular Formula

C₆H₁₄O

SMILES

CCCCCCO

InChI

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

InChIKey

ZSIAUFGUXNUGDI-UHFFFAOYSA-N

Compound name

hexan-1-ol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 783
References: 139063
Patents: 102.10446 Da
Monoisotopic Mass: 2.0
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]+	103.11174	122.5
[M+Na]+	125.09368	129.3
[M-H]-	101.09718	121.4
[M+NH4]+	120.13828	145.3
[M+K]+	141.06762	128.8
[M+H-H2O]+	85.101720	118.5
[M+HCOO]-	147.10266	145.1
[M+CH3COO]-	161.11831	166.5
[M+Na-2H]-	123.07913	129.2
[M]+	102.10391	123.3
[M]-	102.10501	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe