CID 22456580

1,2-heneicosanediol

Structural Information

Molecular Formula

C₂₁H₄₄O₂

SMILES

CCCCCCCCCCCCCCCCCCCC(CO)O

InChI

InChI=1S/C21H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22/h21-23H,2-20H2,1H3

InChIKey

ITFHSQPJHPCIPS-UHFFFAOYSA-N

Compound name

henicosane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 328.33414 Da
Monoisotopic Mass: 8.8
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]+	329.34142	194.5
[M+Na]+	351.32336	194.3
[M-H]-	327.32686	189.0
[M+NH4]+	346.36796	207.2
[M+K]+	367.29730	189.7
[M+H-H2O]+	311.33140	187.4
[M+HCOO]-	373.33234	209.7
[M+CH3COO]-	387.34799	211.6
[M+Na-2H]-	349.30881	191.2
[M]+	328.33359	199.8
[M]-	328.33469	199.8

Literature stripe

literature stripe

Patent stripe

patents stripe