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]+ 239.164166 149.8
[M+Na]+ 261.146108 152.8
[M-H]- 237.149614 150.8
[M+NH4]+ 256.190713 171.1
[M+K]+ 277.120048 154.1
[M+H-H2O]+ 221.154150 142.5
[M+HCOO]- 283.155091 156.6
[M+CH3COO]- 297.170741 159.7
[M+Na-2H]- 259.131556 163.1
[M]+ 238.15634142 151.5
[M]- 238.15743858 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.