CID 175739

1-(4-methylthiophenyl)-4-propylbicycloorthocarboxylate

Structural Information

Molecular Formula
C15H20O3S
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)SC
InChI
InChI=1S/C15H20O3S/c1-3-8-14-9-16-15(17-10-14,18-11-14)12-4-6-13(19-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKey
SNBLZXNLEDMSPH-UHFFFAOYSA-N
Compound name
1-(4-methylsulfanylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1133 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12058 156.8
[M+Na]+ 303.10252 162.2
[M-H]- 279.10602 158.3
[M+NH4]+ 298.14712 177.5
[M+K]+ 319.07646 163.5
[M+H-H2O]+ 263.11056 150.5
[M+HCOO]- 325.11150 161.9
[M+CH3COO]- 339.12715 167.1
[M+Na-2H]- 301.08797 170.0
[M]+ 280.11275 164.8
[M]- 280.11385 164.8
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.