CID 19881764

3,5-dimethylorsellinate

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

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

InChI

InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)

InChIKey

NZGSNQJCTOMELT-UHFFFAOYSA-N

Compound name

2,4-dihydroxy-3,5,6-trimethylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 1349
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]+	197.08084	140.8
[M+Na]+	219.06278	152.6
[M+NH4]+	214.10738	147.1
[M+K]+	235.03672	149.1
[M-H]-	195.06628	140.3
[M+Na-2H]-	217.04823	144.0
[M]+	196.07301	142.1
[M]-	196.07411	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe