CID 82262

Ethyl 3,3-dimethylpent-4-enoate

Structural Information

Molecular Formula
C9H16O2
SMILES
CCOC(=O)CC(C)(C)C=C
InChI
InChI=1S/C9H16O2/c1-5-9(3,4)7-8(10)11-6-2/h5H,1,6-7H2,2-4H3
InChIKey
ZLDOMUPTDYCDBS-UHFFFAOYSA-N
Compound name
ethyl 3,3-dimethylpent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

156.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 135.2
[M+Na]+ 179.10426 142.2
[M-H]- 155.10776 135.6
[M+NH4]+ 174.14886 156.6
[M+K]+ 195.07820 141.8
[M+H-H2O]+ 139.11230 131.2
[M+HCOO]- 201.11324 156.5
[M+CH3COO]- 215.12889 178.8
[M+Na-2H]- 177.08971 140.4
[M]+ 156.11449 138.1
[M]- 156.11559 138.1
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.