CID 23580

Brn 2620880

Structural Information

Molecular Formula

C₁₆H₂₂O₃

SMILES

CC(C)C1=CC(=CC(=C1OCC=C)C(C)C)C(=O)O

InChI

InChI=1S/C16H22O3/c1-6-7-19-15-13(10(2)3)8-12(16(17)18)9-14(15)11(4)5/h6,8-11H,1,7H2,2-5H3,(H,17,18)

InChIKey

OIOXCRHTASIASQ-UHFFFAOYSA-N

Compound name

3,5-di(propan-2-yl)-4-prop-2-enoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 262.1569 Da
Monoisotopic Mass: 4.3
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]+	263.164176	161.1
[M+Na]+	285.146118	167.6
[M-H]-	261.149624	163.4
[M+NH4]+	280.190723	177.6
[M+K]+	301.120058	165.2
[M+H-H2O]+	245.154160	155.3
[M+HCOO]-	307.155101	179.9
[M+CH3COO]-	321.170751	200.4
[M+Na-2H]-	283.131566	159.5
[M]+	262.15635142	164.0
[M]-	262.15744858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe