CID 528753

Deca-4,6-diyn-1-yl 3-methylbutanoate

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCC#CC#CCCCOC(=O)CC(C)C
InChI
InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3
InChIKey
NVMLEKVHEUTCIU-UHFFFAOYSA-N
Compound name
deca-4,6-diynyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

234.16199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 160.3
[M+Na]+ 257.15121 168.3
[M-H]- 233.15471 160.7
[M+NH4]+ 252.19581 172.3
[M+K]+ 273.12515 164.9
[M+H-H2O]+ 217.15925 146.6
[M+HCOO]- 279.16019 168.2
[M+CH3COO]- 293.17584 215.8
[M+Na-2H]- 255.13666 159.2
[M]+ 234.16144 154.8
[M]- 234.16254 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe