CID 134813569

5,8-diethoxy-2,5,8,11-tetramethyldodec-6-yne

Structural Information

Molecular Formula
C20H38O2
SMILES
CCOC(C)(CCC(C)C)C#CC(C)(CCC(C)C)OCC
InChI
InChI=1S/C20H38O2/c1-9-21-19(7,13-11-17(3)4)15-16-20(8,22-10-2)14-12-18(5)6/h17-18H,9-14H2,1-8H3
InChIKey
GCZDIJZDAHHPDE-UHFFFAOYSA-N
Compound name
5,8-diethoxy-2,5,8,11-tetramethyldodec-6-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

310.28717 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.294446 181.5
[M+Na]+ 333.276388 186.3
[M-H]- 309.279894 180.1
[M+NH4]+ 328.320993 195.2
[M+K]+ 349.250328 184.4
[M+H-H2O]+ 293.284430 170.3
[M+HCOO]- 355.285371 191.7
[M+CH3COO]- 369.301021 217.4
[M+Na-2H]- 331.261836 180.4
[M]+ 310.28662142 182.1
[M]- 310.28771858 182.1
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

patents stripe