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

27
Patents

170.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 139.6
[M+Na]+ 193.11990 146.1
[M-H]- 169.12340 139.9
[M+NH4]+ 188.16450 160.5
[M+K]+ 209.09384 145.9
[M+H-H2O]+ 153.12794 135.6
[M+HCOO]- 215.12888 159.6
[M+CH3COO]- 229.14453 182.0
[M+Na-2H]- 191.10535 143.1
[M]+ 170.13013 142.1
[M]- 170.13123 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