CID 83411

13402-96-5

Structural Information

Molecular Formula

C₁₈H₂₈O₃

SMILES

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

InChI

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

InChIKey

QXQMENSTZKYZCE-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4861
Patents: 292.20386 Da
Monoisotopic Mass: 6.1
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	171.4
[M+Na]+	315.193078	177.1
[M-H]-	291.196584	173.4
[M+NH4]+	310.237683	186.8
[M+K]+	331.167018	174.8
[M+H-H2O]+	275.201120	165.9
[M+HCOO]-	337.202061	188.2
[M+CH3COO]-	351.217711	205.0
[M+Na-2H]-	313.178526	173.7
[M]+	292.20331142	175.6
[M]-	292.20440858	175.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe