CID 162476

1-(3,4-epoxy-4-methylpentyl)-1-methylallyl acetate

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(=O)OC(C)(CCC1C(O1)(C)C)C=C
InChI
InChI=1S/C12H20O3/c1-6-12(5,14-9(2)13)8-7-10-11(3,4)15-10/h6,10H,1,7-8H2,2-5H3
InChIKey
SVXOLLYBCSDBKK-UHFFFAOYSA-N
Compound name
[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

22
Patents

212.14125 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 148.6
[M+Na]+ 235.13047 157.8
[M-H]- 211.13397 154.2
[M+NH4]+ 230.17507 163.9
[M+K]+ 251.10441 157.6
[M+H-H2O]+ 195.13851 144.4
[M+HCOO]- 257.13945 168.0
[M+CH3COO]- 271.15510 191.9
[M+Na-2H]- 233.11592 154.6
[M]+ 212.14070 156.6
[M]- 212.14180 156.6
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