CID 118201

Ethyl safranate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCOC(=O)C1=C(C=CCC1(C)C)C

InChI

InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3

InChIKey

KYEZYLFPHRVFBF-UHFFFAOYSA-N

Compound name

ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 600
Patents: 194.13068 Da
Monoisotopic Mass: 2.9
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]+	195.137956	141.9
[M+Na]+	217.119898	150.0
[M-H]-	193.123404	146.0
[M+NH4]+	212.164503	164.1
[M+K]+	233.093838	148.9
[M+H-H2O]+	177.127940	137.3
[M+HCOO]-	239.128881	163.8
[M+CH3COO]-	253.144531	185.9
[M+Na-2H]-	215.105346	146.4
[M]+	194.13013142	144.2
[M]-	194.13122858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe