CID 175740

Orthobenzoic acid, p-methyl-, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C(C)C
InChI
InChI=1S/C15H20O3/c1-11(2)14-8-16-15(17-9-14,18-10-14)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3
InChIKey
WSQOGCKFZSGVMC-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 156.5
[M+Na]+ 271.13047 168.7
[M+NH4]+ 266.17507 169.9
[M+K]+ 287.10441 158.6
[M-H]- 247.13397 160.9
[M+Na-2H]- 269.11592 158.2
[M]+ 248.14070 160.0
[M]- 248.14180 160.0
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.