CID 111516

Isobergamate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(C)C1=CCC(=CC1)CCOC=O

InChI

InChI=1S/C12H18O2/c1-10(2)12-5-3-11(4-6-12)7-8-14-9-13/h3,6,9-10H,4-5,7-8H2,1-2H3

InChIKey

VQKSHQQZPYHYOS-UHFFFAOYSA-N

Compound name

2-(4-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl formate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 189
Patents: 194.13068 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]+	195.13796	144.3
[M+Na]+	217.11990	150.3
[M-H]-	193.12340	147.4
[M+NH4]+	212.16450	163.9
[M+K]+	233.09384	148.9
[M+H-H2O]+	177.12794	138.3
[M+HCOO]-	239.12888	166.1
[M+CH3COO]-	253.14453	185.9
[M+Na-2H]-	215.10535	148.0
[M]+	194.13013	145.8
[M]-	194.13123	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe