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]+ 293.21114 169.8
[M+Na]+ 315.19308 177.2
[M-H]- 291.19658 173.8
[M+NH4]+ 310.23768 186.6
[M+K]+ 331.16702 175.9
[M+H-H2O]+ 275.20112 164.5
[M+HCOO]- 337.20206 188.2
[M+CH3COO]- 351.21771 206.9
[M+Na-2H]- 313.17853 172.1
[M]+ 292.20331 176.1
[M]- 292.20441 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.