CID 11958990

2,6-diisopropylbenzoic acid

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15/h5-9H,1-4H3,(H,14,15)

InChIKey

AGBGSHYCQQNNEH-UHFFFAOYSA-N

Compound name

2,6-di(propan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 206.13068 Da
Monoisotopic Mass: 3.7
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]+	207.13796	147.7
[M+Na]+	229.11990	159.2
[M+NH4]+	224.16450	155.2
[M+K]+	245.09384	154.3
[M-H]-	205.12340	148.8
[M+Na-2H]-	227.10535	152.4
[M]+	206.13013	149.5
[M]-	206.13123	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe