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]+ 265.143446 157.1
[M+Na]+ 287.125388 162.2
[M-H]- 263.128894 159.1
[M+NH4]+ 282.169993 177.7
[M+K]+ 303.099328 164.2
[M+H-H2O]+ 247.133430 150.0
[M+HCOO]- 309.134371 165.5
[M+CH3COO]- 323.150021 167.7
[M+Na-2H]- 285.110836 170.3
[M]+ 264.13562142 163.3
[M]- 264.13671858 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.