CID 15581456

78073-67-3

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CC1CC=CC(=O)C1C(=O)OC

InChI

InChI=1S/C9H12O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3,5-6,8H,4H2,1-2H3

InChIKey

BNNKWFSVSSMACL-UHFFFAOYSA-N

Compound name

methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 168.07864 Da
Monoisotopic Mass: 1.5
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]+	169.08592	132.7
[M+Na]+	191.06786	140.3
[M-H]-	167.07136	136.5
[M+NH4]+	186.11246	153.5
[M+K]+	207.04180	139.8
[M+H-H2O]+	151.07590	127.6
[M+HCOO]-	213.07684	154.5
[M+CH3COO]-	227.09249	178.8
[M+Na-2H]-	189.05331	136.6
[M]+	168.07809	132.8
[M]-	168.07919	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe