CID 45286

2-methyl-2-pentyl-1,3-dioxolane-4-methanol acetate

Structural Information

Molecular Formula
C12H22O4
SMILES
CCCCCC1(OCC(O1)COC(=O)C)C
InChI
InChI=1S/C12H22O4/c1-4-5-6-7-12(3)15-9-11(16-12)8-14-10(2)13/h11H,4-9H2,1-3H3
InChIKey
SRVZUFBIUWFSMG-UHFFFAOYSA-N
Compound name
(2-methyl-2-pentyl-1,3-dioxolan-4-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.15181 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.15909 153.4
[M+Na]+ 253.14103 159.2
[M-H]- 229.14453 157.5
[M+NH4]+ 248.18563 172.6
[M+K]+ 269.11497 161.0
[M+H-H2O]+ 213.14907 149.0
[M+HCOO]- 275.15001 172.9
[M+CH3COO]- 289.16566 189.4
[M+Na-2H]- 251.12648 157.4
[M]+ 230.15126 158.5
[M]- 230.15236 158.5
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.