CID 88944

21553-46-8

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC1=CC(=CC(=C1OC)C)C(=O)O

InChI

InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)

InChIKey

WXVQURJGDUNJCS-UHFFFAOYSA-N

Compound name

4-methoxy-3,5-dimethylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 292
Patents: 180.07864 Da
Monoisotopic Mass: 2.1
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]+	181.085916	135.1
[M+Na]+	203.067858	144.5
[M-H]-	179.071364	138.4
[M+NH4]+	198.112463	155.3
[M+K]+	219.041798	143.0
[M+H-H2O]+	163.075900	130.1
[M+HCOO]-	225.076841	157.8
[M+CH3COO]-	239.092491	181.3
[M+Na-2H]-	201.053306	139.2
[M]+	180.07809142	137.8
[M]-	180.07918858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe