CID 11892

2,5-dimethylbenzoic acid

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

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

InChI

InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey

XZRHNAFEYMSXRG-UHFFFAOYSA-N

Compound name

2,5-dimethylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1826
Patents: 150.06808 Da
Monoisotopic Mass: 2.2
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]+	151.07536	129.6
[M+Na]+	173.05730	142.7
[M+NH4]+	168.10190	138.1
[M+K]+	189.03124	137.0
[M-H]-	149.06080	131.2
[M+Na-2H]-	171.04275	136.1
[M]+	150.06753	131.9
[M]-	150.06863	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe