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

2
Annotation Hits: 0
References: 551
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]+	195.13796	144.0
[M+Na]+	217.11990	156.2
[M+NH4]+	212.16450	153.7
[M+K]+	233.09384	148.1
[M-H]-	193.12340	145.8
[M+Na-2H]-	215.10535	151.0
[M]+	194.13013	146.4
[M]-	194.13123	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe