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]+ 305.247506 172.1
[M+Na]+ 327.229448 179.1
[M-H]- 303.232954 172.0
[M+NH4]+ 322.274053 182.5
[M+K]+ 343.203388 174.5
[M+H-H2O]+ 287.237490 157.9
[M+HCOO]- 349.238431 179.7
[M+CH3COO]- 363.254081 224.3
[M+Na-2H]- 325.214896 170.4
[M]+ 304.23968142 168.3
[M]- 304.24077858 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.