CID 114129

Methyl 3,3-dimethylpent-4-enoate

Structural Information

Molecular Formula
C8H14O2
SMILES
CC(C)(CC(=O)OC)C=C
InChI
InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
InChIKey
MKLKDUHMZCIBSJ-UHFFFAOYSA-N
Compound name
methyl 3,3-dimethylpent-4-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

407
Patents

142.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 130.5
[M+Na]+ 165.08860 137.9
[M-H]- 141.09210 131.0
[M+NH4]+ 160.13320 152.4
[M+K]+ 181.06254 137.8
[M+H-H2O]+ 125.09664 126.7
[M+HCOO]- 187.09758 152.1
[M+CH3COO]- 201.11323 175.8
[M+Na-2H]- 163.07405 136.2
[M]+ 142.09883 132.9
[M]- 142.09993 132.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe