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]+ 305.28388 177.5
[M+Na]+ 327.26582 182.0
[M-H]- 303.26932 175.3
[M+NH4]+ 322.31042 191.1
[M+K]+ 343.23976 176.9
[M+H-H2O]+ 287.27386 165.2
[M+HCOO]- 349.27480 190.4
[M+CH3COO]- 363.29045 216.7
[M+Na-2H]- 325.25127 174.8
[M]+ 304.27605 177.0
[M]- 304.27715 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.