CID 3062844

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

Structural Information

Molecular Formula
C15H20O4
SMILES
CC(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)OC
InChI
InChI=1S/C15H20O4/c1-11(2)14-8-17-15(18-9-14,19-10-14)12-4-6-13(16-3)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKey
MIFOSCFXUFPXPH-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-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

264.13617 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 157.1
[M+Na]+ 287.12539 162.2
[M-H]- 263.12889 159.1
[M+NH4]+ 282.16999 177.7
[M+K]+ 303.09933 164.2
[M+H-H2O]+ 247.13343 150.0
[M+HCOO]- 309.13437 165.5
[M+CH3COO]- 323.15002 167.7
[M+Na-2H]- 285.11084 170.3
[M]+ 264.13562 163.3
[M]- 264.13672 163.3
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.