CID 3063234

3-methylpent-1-yn-3-yl propanoate

Structural Information

Molecular Formula
C9H14O2
SMILES
CCC(=O)OC(C)(CC)C#C
InChI
InChI=1S/C9H14O2/c1-5-8(10)11-9(4,6-2)7-3/h2H,5,7H2,1,3-4H3
InChIKey
CQRKIUUTLZTTKH-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

154.09938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.106656 134.5
[M+Na]+ 177.088598 143.6
[M-H]- 153.092104 134.5
[M+NH4]+ 172.133203 153.7
[M+K]+ 193.062538 142.6
[M+H-H2O]+ 137.096640 124.5
[M+HCOO]- 199.097581 150.4
[M+CH3COO]- 213.113231 186.6
[M+Na-2H]- 175.074046 139.0
[M]+ 154.09883142 131.9
[M]- 154.09992858 131.9
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

patents stripe