CID 20534140

150242-82-3

Structural Information

Molecular Formula

C₁₃H₁₈O₄

SMILES

CC(C)OC1=CC(=CC(=C1)C(=O)O)OC(C)C

InChI

InChI=1S/C13H18O4/c1-8(2)16-11-5-10(13(14)15)6-12(7-11)17-9(3)4/h5-9H,1-4H3,(H,14,15)

InChIKey

JDJUEYKZTTWEOB-UHFFFAOYSA-N

Compound name

3,5-di(propan-2-yloxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 238.12051 Da
Monoisotopic Mass: 3.8
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]+	239.12779	152.9
[M+Na]+	261.10973	159.4
[M-H]-	237.11323	155.4
[M+NH4]+	256.15433	170.1
[M+K]+	277.08367	158.8
[M+H-H2O]+	221.11777	147.0
[M+HCOO]-	283.11871	172.8
[M+CH3COO]-	297.13436	193.0
[M+Na-2H]-	259.09518	153.5
[M]+	238.11996	156.4
[M]-	238.12106	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe