CID 108632

6-heneicosyn-11-one

Structural Information

Molecular Formula
C21H38O
SMILES
CCCCCCCCCCC(=O)CCCC#CCCCCC
InChI
InChI=1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-11,13,15-20H2,1-2H3
InChIKey
QFLJAJFXNMWHRA-UHFFFAOYSA-N
Compound name
henicos-6-yn-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

306.29227 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.29955 176.9
[M+Na]+ 329.28149 181.4
[M-H]- 305.28499 174.6
[M+NH4]+ 324.32609 190.6
[M+K]+ 345.25543 176.4
[M+H-H2O]+ 289.28953 164.5
[M+HCOO]- 351.29047 190.5
[M+CH3COO]- 365.30612 216.2
[M+Na-2H]- 327.26694 175.4
[M]+ 306.29172 177.5
[M]- 306.29282 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe