CID 53428828

Propanoic acid, 2,2-dimethyl-, 3-methyl-3-buten-1-yl ester

Structural Information

Molecular Formula
C10H18O2
SMILES
CC(=C)CCOC(=O)C(C)(C)C
InChI
InChI=1S/C10H18O2/c1-8(2)6-7-12-9(11)10(3,4)5/h1,6-7H2,2-5H3
InChIKey
FJEBKWNPJIZWKJ-UHFFFAOYSA-N
Compound name
3-methylbut-3-enyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

24
Patents

170.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 139.6
[M+Na]+ 193.119898 146.1
[M-H]- 169.123404 139.9
[M+NH4]+ 188.164503 160.5
[M+K]+ 209.093838 145.9
[M+H-H2O]+ 153.127940 135.6
[M+HCOO]- 215.128881 159.6
[M+CH3COO]- 229.144531 182.0
[M+Na-2H]- 191.105346 143.1
[M]+ 170.13013142 142.1
[M]- 170.13122858 142.1
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

patents stripe