CID 3084638

36837-50-0

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

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

InChI

InChI=1S/C14H20O3/c1-14(2,3)11-9-10(5-7-12(11)15)6-8-13(16)17-4/h5,7,9,15H,6,8H2,1-4H3

InChIKey

TVUZOWCUYWPFPN-UHFFFAOYSA-N

Compound name

methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 236.14125 Da
Monoisotopic Mass: 3.3
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]+	237.148526	154.7
[M+Na]+	259.130468	162.0
[M-H]-	235.133974	157.2
[M+NH4]+	254.175073	172.5
[M+K]+	275.104408	160.0
[M+H-H2O]+	219.138510	149.4
[M+HCOO]-	281.139451	174.5
[M+CH3COO]-	295.155101	191.2
[M+Na-2H]-	257.115916	158.0
[M]+	236.14070142	157.8
[M]-	236.14179858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe