CID 99023

2-penten-1-ol, 5-(3,3-dimethyl-2-oxiranyl)-3-methyl-, 1-acetate

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(=CCOC(=O)C)CCC1C(O1)(C)C
InChI
InChI=1S/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3
InChIKey
ICJOOVLSDYCSCJ-UHFFFAOYSA-N
Compound name
[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

212.14125 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 149.7
[M+Na]+ 235.13047 158.3
[M-H]- 211.13397 155.1
[M+NH4]+ 230.17507 164.8
[M+K]+ 251.10441 158.1
[M+H-H2O]+ 195.13851 144.8
[M+HCOO]- 257.13945 169.7
[M+CH3COO]- 271.15510 191.8
[M+Na-2H]- 233.11592 153.5
[M]+ 212.14070 157.4
[M]- 212.14180 157.4
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