CID 175715

4-sec-butyl-1-(4-chlorophenyl)bicycloorthocarboxylate

Structural Information

Molecular Formula
C15H19ClO3
SMILES
CCC(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H19ClO3/c1-3-11(2)14-8-17-15(18-9-14,19-10-14)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3
InChIKey
CAEKAEFKIHBJEB-UHFFFAOYSA-N
Compound name
4-butan-2-yl-1-(4-chlorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

282.10226 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10954 160.8
[M+Na]+ 305.09148 166.7
[M-H]- 281.09498 162.6
[M+NH4]+ 300.13608 181.6
[M+K]+ 321.06542 166.6
[M+H-H2O]+ 265.09952 154.6
[M+HCOO]- 327.10046 164.7
[M+CH3COO]- 341.11611 171.0
[M+Na-2H]- 303.07693 173.1
[M]+ 282.10171 167.5
[M]- 282.10281 167.5
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

patents stripe