CID 66586879

147993-48-4

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

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

InChI

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

InChIKey

XYULNQQEVCBODY-UHFFFAOYSA-N

Compound name

propan-2-yl 2,5-dihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 196.07356 Da
Monoisotopic Mass: 2.8
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]+	197.08084	140.1
[M+Na]+	219.06278	147.8
[M-H]-	195.06628	141.6
[M+NH4]+	214.10738	158.4
[M+K]+	235.03672	146.5
[M+H-H2O]+	179.07082	134.9
[M+HCOO]-	241.07176	160.5
[M+CH3COO]-	255.08741	179.9
[M+Na-2H]-	217.04823	143.0
[M]+	196.07301	141.2
[M]-	196.07411	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe