CID 529805

2-heneicosanone

Structural Information

Molecular Formula

C₂₁H₄₂O

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)C

InChI

InChI=1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3

InChIKey

VUVUIDMZOWHIIJ-UHFFFAOYSA-N

Compound name

henicosan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 909
Patents: 310.32358 Da
Monoisotopic Mass: 9.5
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]+	311.33086	189.4
[M+Na]+	333.31280	190.4
[M-H]-	309.31630	186.9
[M+NH4]+	328.35740	204.3
[M+K]+	349.28674	186.6
[M+H-H2O]+	293.32084	182.2
[M+HCOO]-	355.32178	207.6
[M+CH3COO]-	369.33743	214.3
[M+Na-2H]-	331.29825	187.1
[M]+	310.32303	196.5
[M]-	310.32413	196.5

Literature stripe

literature stripe

Patent stripe

patents stripe