CID 2404683

Thymol trimethoxycinnamate

Structural Information

Molecular Formula

C₂₂H₂₆O₅

SMILES

CC1=CC(=C(C=C1)C(C)C)OC(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C22H26O5/c1-14(2)17-9-7-15(3)11-18(17)27-21(23)10-8-16-12-19(24-4)22(26-6)20(13-16)25-5/h7-14H,1-6H3/b10-8+

InChIKey

GTPUEIXKLQUDEJ-CSKARUKUSA-N

Compound name

(5-methyl-2-propan-2-ylphenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 129
Patents: 370.178 Da
Monoisotopic Mass: 5.2
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]+	371.185276	188.0
[M+Na]+	393.167218	195.3
[M-H]-	369.170724	195.0
[M+NH4]+	388.211823	200.7
[M+K]+	409.141158	192.9
[M+H-H2O]+	353.175260	179.5
[M+HCOO]-	415.176201	209.0
[M+CH3COO]-	429.191851	221.0
[M+Na-2H]-	391.152666	186.1
[M]+	370.17745142	196.2
[M]-	370.17854858	196.2

Literature stripe

literature stripe

Patent stripe

patents stripe