CID 3024800

4-(2-hydroxy-2-propyl)cyclohexene-1-methyl acetate

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(CC1CCC(=CC1)COC(=O)C)O
InChI
InChI=1S/C12H20O3/c1-9(13)7-11-3-5-12(6-4-11)8-15-10(2)14/h5,9,11,13H,3-4,6-8H2,1-2H3
InChIKey
JMAPFTCRWRSIHL-UHFFFAOYSA-N
Compound name
[4-(2-hydroxypropyl)cyclohexen-1-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.14125 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.148526 150.2
[M+Na]+ 235.130468 154.5
[M-H]- 211.133974 151.6
[M+NH4]+ 230.175073 168.1
[M+K]+ 251.104408 153.3
[M+H-H2O]+ 195.138510 144.4
[M+HCOO]- 257.139451 168.2
[M+CH3COO]- 271.155101 185.9
[M+Na-2H]- 233.115916 151.1
[M]+ 212.14070142 149.1
[M]- 212.14179858 149.1
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

No patent data available for this compound.