CID 45051508

4-tert-butylphenyl 3,5-dimethoxybenzoate

Structural Information

Molecular Formula
C19H22O4
SMILES
CC(C)(C)C1=CC=C(C=C1)OC(=O)C2=CC(=CC(=C2)OC)OC
InChI
InChI=1S/C19H22O4/c1-19(2,3)14-6-8-15(9-7-14)23-18(20)13-10-16(21-4)12-17(11-13)22-5/h6-12H,1-5H3
InChIKey
PPVIXPAVMAPQML-UHFFFAOYSA-N
Compound name
(4-tert-butylphenyl) 3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1518 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.159076 173.7
[M+Na]+ 337.141018 181.2
[M-H]- 313.144524 180.9
[M+NH4]+ 332.185623 188.7
[M+K]+ 353.114958 179.2
[M+H-H2O]+ 297.149060 166.1
[M+HCOO]- 359.150001 194.9
[M+CH3COO]- 373.165651 207.8
[M+Na-2H]- 335.126466 176.8
[M]+ 314.15125142 179.6
[M]- 314.15234858 179.6
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.