CID 3085568

3,13-octadecadiyn-1-ol acetate

Structural Information

Molecular Formula
C20H32O2
SMILES
CCCCC#CCCCCCCCCC#CCCOC(=O)C
InChI
InChI=1S/C20H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-5,8-15,18-19H2,1-2H3
InChIKey
USKFCNOSYITNJG-UHFFFAOYSA-N
Compound name
octadeca-3,13-diynyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 172.1
[M+Na]+ 327.22945 179.1
[M-H]- 303.23295 172.0
[M+NH4]+ 322.27405 182.5
[M+K]+ 343.20339 174.5
[M+H-H2O]+ 287.23749 157.9
[M+HCOO]- 349.23843 179.7
[M+CH3COO]- 363.25408 224.3
[M+Na-2H]- 325.21490 170.4
[M]+ 304.23968 168.3
[M]- 304.24078 168.3
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.