CID 3433132

Propionic acid 2,6-di-tert-butyl-4-methoxy-phenyl ester

Structural Information

Molecular Formula
C18H28O3
SMILES
CCC(=O)OC1=C(C=C(C=C1C(C)(C)C)OC)C(C)(C)C
InChI
InChI=1S/C18H28O3/c1-9-15(19)21-16-13(17(2,3)4)10-12(20-8)11-14(16)18(5,6)7/h10-11H,9H2,1-8H3
InChIKey
XUMZITKIIYYYDS-UHFFFAOYSA-N
Compound name
(2,6-ditert-butyl-4-methoxyphenyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.20386 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.211136 169.8
[M+Na]+ 315.193078 177.2
[M-H]- 291.196584 173.8
[M+NH4]+ 310.237683 186.6
[M+K]+ 331.167018 175.9
[M+H-H2O]+ 275.201120 164.5
[M+HCOO]- 337.202061 188.2
[M+CH3COO]- 351.217711 206.9
[M+Na-2H]- 313.178526 172.1
[M]+ 292.20331142 176.1
[M]- 292.20440858 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.