CID 3766543

39493-62-4

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

CC1CC(=O)C=C(C1C(=O)OC)O

InChI

InChI=1S/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h4-5,8,11H,3H2,1-2H3

InChIKey

SEBIQMPNDQLYOX-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 184.07356 Da
Monoisotopic Mass: 0.8
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]+	185.08084	135.6
[M+Na]+	207.06278	143.6
[M-H]-	183.06628	138.3
[M+NH4]+	202.10738	155.3
[M+K]+	223.03672	142.7
[M+H-H2O]+	167.07082	130.7
[M+HCOO]-	229.07176	156.1
[M+CH3COO]-	243.08741	179.6
[M+Na-2H]-	205.04823	138.3
[M]+	184.07301	135.7
[M]-	184.07411	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe