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]+ 183.13796 144.9
[M+Na]+ 205.11990 153.5
[M-H]- 181.12340 144.9
[M+NH4]+ 200.16450 163.2
[M+K]+ 221.09384 152.7
[M+H-H2O]+ 165.12794 135.2
[M+HCOO]- 227.12888 158.8
[M+CH3COO]- 241.14453 191.8
[M+Na-2H]- 203.10535 148.9
[M]+ 182.13013 142.4
[M]- 182.13123 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.