CID 6441365

Einecs 277-392-7

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCC(=O)OC1CC\2CC1C/C2=C\C

InChI

InChI=1S/C12H18O2/c1-3-8-5-10-6-9(8)7-11(10)14-12(13)4-2/h3,9-11H,4-7H2,1-2H3/b8-3+

InChIKey

QSWOAKOMZJLMTM-FPYGCLRLSA-N

Compound name

[(5E)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5
Patents: 194.13068 Da
Monoisotopic Mass: 2.2
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	148.2
[M+Na]+	217.119898	155.0
[M-H]-	193.123404	150.9
[M+NH4]+	212.164503	173.1
[M+K]+	233.093838	152.7
[M+H-H2O]+	177.127940	144.2
[M+HCOO]-	239.128881	168.2
[M+CH3COO]-	253.144531	184.6
[M+Na-2H]-	215.105346	148.5
[M]+	194.13013142	148.4
[M]-	194.13122858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe