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]+ 183.13796 143.1
[M+Na]+ 205.11990 151.2
[M-H]- 181.12340 142.8
[M+NH4]+ 200.16450 161.2
[M+K]+ 221.09384 150.2
[M+H-H2O]+ 165.12794 132.8
[M+HCOO]- 227.12888 157.5
[M+CH3COO]- 241.14453 192.7
[M+Na-2H]- 203.10535 145.5
[M]+ 182.13013 140.5
[M]- 182.13123 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.