CID 175768

1-(cyclohex-3-enyl)-4-propylbicycloorthocarboxylate

Structural Information

Molecular Formula
C14H22O3
SMILES
CCCC12COC(OC1)(OC2)C3CCC=CC3
InChI
InChI=1S/C14H22O3/c1-2-8-13-9-15-14(16-10-13,17-11-13)12-6-4-3-5-7-12/h3-4,12H,2,5-11H2,1H3
InChIKey
ZVKMAZVSFIPANT-UHFFFAOYSA-N
Compound name
1-cyclohex-3-en-1-yl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 149.8
[M+Na]+ 261.14611 152.8
[M-H]- 237.14961 150.8
[M+NH4]+ 256.19071 171.1
[M+K]+ 277.12005 154.1
[M+H-H2O]+ 221.15415 142.5
[M+HCOO]- 283.15509 156.6
[M+CH3COO]- 297.17074 159.7
[M+Na-2H]- 259.13156 163.1
[M]+ 238.15634 151.5
[M]- 238.15744 151.5
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.