CID 24840973

1-pentyn-3-ol, 3-methyl-, isovalerate

Structural Information

Molecular Formula
C11H18O2
SMILES
CCC(C)(C#C)OC(=O)CC(C)C
InChI
InChI=1S/C11H18O2/c1-6-11(5,7-2)13-10(12)8-9(3)4/h1,9H,7-8H2,2-5H3
InChIKey
SOTUJXNEIJVDDD-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.137956 143.1
[M+Na]+ 205.119898 151.2
[M-H]- 181.123404 142.8
[M+NH4]+ 200.164503 161.2
[M+K]+ 221.093838 150.2
[M+H-H2O]+ 165.127940 132.8
[M+HCOO]- 227.128881 157.5
[M+CH3COO]- 241.144531 192.7
[M+Na-2H]- 203.105346 145.5
[M]+ 182.13013142 140.5
[M]- 182.13122858 140.5
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.