CID 71743119

5-formyl-2,4-dimethylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

InChI=1S/C10H10O3/c1-6-3-7(2)9(10(12)13)4-8(6)5-11/h3-5H,1-2H3,(H,12,13)

InChIKey

GJPWSEGIQWGQOB-UHFFFAOYSA-N

Compound name

5-formyl-2,4-dimethylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 178.06299 Da
Monoisotopic Mass: 1.6
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]+	179.07027	136.1
[M+Na]+	201.05221	148.9
[M+NH4]+	196.09681	143.5
[M+K]+	217.02615	143.7
[M-H]-	177.05571	136.9
[M+Na-2H]-	199.03766	141.5
[M]+	178.06244	138.0
[M]-	178.06354	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe