CID 7334

Ethyl chrysanthemate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCOC(=O)C1C(C1(C)C)C=C(C)C

InChI

InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3

InChIKey

VIMXTGUGWLAOFZ-UHFFFAOYSA-N

Compound name

ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 531
Patents: 196.14633 Da
Monoisotopic Mass: 4.1
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]+	197.153606	144.3
[M+Na]+	219.135548	153.8
[M-H]-	195.139054	149.4
[M+NH4]+	214.180153	161.6
[M+K]+	235.109488	152.1
[M+H-H2O]+	179.143590	140.2
[M+HCOO]-	241.144531	165.1
[M+CH3COO]-	255.160181	191.0
[M+Na-2H]-	217.120996	146.6
[M]+	196.14578142	150.3
[M]-	196.14687858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe