CID 3063173

100052-92-4

Structural Information

Molecular Formula
C11H18O2
SMILES
CCC(C)(C#C)OC(=O)C(C)(C)C
InChI
InChI=1S/C11H18O2/c1-7-11(6,8-2)13-9(12)10(3,4)5/h1H,8H2,2-6H3
InChIKey
STRJJKDJSPDWLV-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl 2,2-dimethylpropanoate
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]+ 183.137956 144.9
[M+Na]+ 205.119898 153.5
[M-H]- 181.123404 144.9
[M+NH4]+ 200.164503 163.2
[M+K]+ 221.093838 152.7
[M+H-H2O]+ 165.127940 135.2
[M+HCOO]- 227.128881 158.8
[M+CH3COO]- 241.144531 191.8
[M+Na-2H]- 203.105346 148.9
[M]+ 182.13013142 142.4
[M]- 182.13122858 142.4
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.