CID 174524

4-ethyl-1-(4-chlorophenyl)bicycloorthocarboxylate

Structural Information

Molecular Formula
C13H15ClO3
SMILES
CCC12COC(OC1)(OC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H15ClO3/c1-2-12-7-15-13(16-8-12,17-9-12)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKey
LZJTUXDLXKEXBI-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.07097 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07825 150.3
[M+Na]+ 277.06019 157.5
[M-H]- 253.06369 152.7
[M+NH4]+ 272.10479 172.4
[M+K]+ 293.03413 157.4
[M+H-H2O]+ 237.06823 144.2
[M+HCOO]- 299.06917 156.0
[M+CH3COO]- 313.08482 161.7
[M+Na-2H]- 275.04564 165.0
[M]+ 254.07042 157.1
[M]- 254.07152 157.1
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.