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 154.4
[M+Na]+ 271.13047 159.6
[M-H]- 247.13397 156.5
[M+NH4]+ 266.17507 175.7
[M+K]+ 287.10441 161.0
[M+H-H2O]+ 231.13851 147.3
[M+HCOO]- 293.13945 162.7
[M+CH3COO]- 307.15510 165.1
[M+Na-2H]- 269.11592 167.3
[M]+ 248.14070 159.1
[M]- 248.14180 159.1
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.