CID 119800

Methyl 2,6,6-trimethylcyclohex-2-ene-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC1=CCCC(C1C(=O)OC)(C)C

InChI

InChI=1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h6,9H,5,7H2,1-4H3

InChIKey

NVAGRWXDIIKUBU-UHFFFAOYSA-N

Compound name

methyl 2,6,6-trimethylcyclohex-2-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 96
Patents: 182.13068 Da
Monoisotopic Mass: 2.6
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]+	183.137956	139.1
[M+Na]+	205.119898	146.6
[M-H]-	181.123404	143.0
[M+NH4]+	200.164503	161.6
[M+K]+	221.093838	145.9
[M+H-H2O]+	165.127940	134.8
[M+HCOO]-	227.128881	159.9
[M+CH3COO]-	241.144531	183.3
[M+Na-2H]-	203.105346	143.1
[M]+	182.13013142	139.5
[M]-	182.13122858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe