CID 3063174

3-methylpent-1-yn-3-yl pentanoate

Structural Information

Molecular Formula
C11H18O2
SMILES
CCCCC(=O)OC(C)(CC)C#C
InChI
InChI=1S/C11H18O2/c1-5-8-9-10(12)13-11(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3
InChIKey
VPRSZLJKLQGADQ-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.13068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.13796 140.8
[M+Na]+ 205.11990 150.1
[M+NH4]+ 200.16450 144.2
[M+K]+ 221.09384 142.3
[M-H]- 181.12340 131.5
[M+Na-2H]- 203.10535 140.9
[M]+ 182.13013 138.5
[M]- 182.13123 138.5
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.