CID 227377

5452-54-0

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CC1=CC(=CC(=C1C)C)C(C)(C)CC(=O)O

InChI

InChI=1S/C14H20O2/c1-9-6-12(7-10(2)11(9)3)14(4,5)8-13(15)16/h6-7H,8H2,1-5H3,(H,15,16)

InChIKey

ASTPSEHGXGIEGM-UHFFFAOYSA-N

Compound name

3-methyl-3-(3,4,5-trimethylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 220.14633 Da
Monoisotopic Mass: 3.6
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]+	221.153606	149.7
[M+Na]+	243.135548	157.8
[M-H]-	219.139054	152.6
[M+NH4]+	238.180153	168.4
[M+K]+	259.109488	155.4
[M+H-H2O]+	203.143590	144.9
[M+HCOO]-	265.144531	169.2
[M+CH3COO]-	279.160181	191.7
[M+Na-2H]-	241.120996	152.4
[M]+	220.14578142	151.9
[M]-	220.14687858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe