CID 29587

2,3-dihydroxy-p-cumate

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

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

InChI

InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)

InChIKey

ZHDLAGPONFNQMZ-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-4-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 14
Patents: 196.07356 Da
Monoisotopic Mass: 2.4
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]+	197.080836	139.9
[M+Na]+	219.062778	147.9
[M-H]-	195.066284	140.3
[M+NH4]+	214.107383	157.7
[M+K]+	235.036718	145.8
[M+H-H2O]+	179.070820	135.1
[M+HCOO]-	241.071761	158.6
[M+CH3COO]-	255.087411	179.5
[M+Na-2H]-	217.048226	141.5
[M]+	196.07301142	139.5
[M]-	196.07410858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe