CID 171118627

14-methyleicos-(4e)-en-1-yn-3-one

Structural Information

Molecular Formula
C21H36O
SMILES
CCCCCCC(C)CCCCCCCC/C=C/C(=O)C#C
InChI
InChI=1S/C21H36O/c1-4-6-7-14-17-20(3)18-15-12-10-8-9-11-13-16-19-21(22)5-2/h2,16,19-20H,4,6-15,17-18H2,1,3H3/b19-16+
InChIKey
UVRQKNUIMRDINS-KNTRCKAVSA-N
Compound name
(E)-14-methylicos-4-en-1-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.2766 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.283876 177.5
[M+Na]+ 327.265818 182.0
[M-H]- 303.269324 175.3
[M+NH4]+ 322.310423 191.1
[M+K]+ 343.239758 176.9
[M+H-H2O]+ 287.273860 165.2
[M+HCOO]- 349.274801 190.4
[M+CH3COO]- 363.290451 216.7
[M+Na-2H]- 325.251266 174.8
[M]+ 304.27605142 177.0
[M]- 304.27714858 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.