CID 16205665

89022-83-3

Structural Information

Molecular Formula

C₁₈H₂₈O₃

SMILES

CCC(=O)OCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C18H28O3/c1-8-15(19)21-11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,20H,8,11H2,1-7H3

InChIKey

IHHBZEDPSGRLEW-UHFFFAOYSA-N

Compound name

(3,5-ditert-butyl-4-hydroxyphenyl)methyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 292.20386 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.211136	170.7
[M+Na]+	315.193078	177.6
[M-H]-	291.196584	173.3
[M+NH4]+	310.237683	186.7
[M+K]+	331.167018	175.5
[M+H-H2O]+	275.201120	165.6
[M+HCOO]-	337.202061	187.6
[M+CH3COO]-	351.217711	204.3
[M+Na-2H]-	313.178526	172.5
[M]+	292.20331142	175.1
[M]-	292.20440858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe