CID 39873

5-isobutoxy-m-tolylacetic acid

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CC1=CC(=CC(=C1)OCC(C)C)CC(=O)O

InChI

InChI=1S/C13H18O3/c1-9(2)8-16-12-5-10(3)4-11(6-12)7-13(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)

InChIKey

HMFYDQKPYBXSOE-UHFFFAOYSA-N

Compound name

2-[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 222.1256 Da
Monoisotopic Mass: 3.1
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]+	223.132876	150.2
[M+Na]+	245.114818	157.1
[M-H]-	221.118324	152.6
[M+NH4]+	240.159423	168.2
[M+K]+	261.088758	155.3
[M+H-H2O]+	205.122860	144.4
[M+HCOO]-	267.123801	170.9
[M+CH3COO]-	281.139451	190.0
[M+Na-2H]-	243.100266	152.0
[M]+	222.12505142	152.9
[M]-	222.12614858	152.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.