CID 317029

37457-15-1

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC1=C(CCCC1=O)OCC(C)C

InChI

InChI=1S/C11H18O2/c1-8(2)7-13-11-6-4-5-10(12)9(11)3/h8H,4-7H2,1-3H3

InChIKey

GIAZBUMIVSZJNX-UHFFFAOYSA-N

Compound name

2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 182.13068 Da
Monoisotopic Mass: 2.3
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	140.4
[M+Na]+	205.119898	146.8
[M-H]-	181.123404	143.8
[M+NH4]+	200.164503	160.8
[M+K]+	221.093838	145.9
[M+H-H2O]+	165.127940	135.0
[M+HCOO]-	227.128881	161.1
[M+CH3COO]-	241.144531	184.4
[M+Na-2H]-	203.105346	143.1
[M]+	182.13013142	140.6
[M]-	182.13122858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe