CID 15745026

93963-39-4

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCC(=O)OCC1CC2CCC1C2

InChI

InChI=1S/C11H18O2/c1-2-11(12)13-7-10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3

InChIKey

ILYGOVBAIRGHAB-UHFFFAOYSA-N

Compound name

2-bicyclo[2.2.1]heptanylmethyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 182.13068 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]+	183.137956	145.3
[M+Na]+	205.119898	151.3
[M-H]-	181.123404	147.7
[M+NH4]+	200.164503	170.4
[M+K]+	221.093838	149.8
[M+H-H2O]+	165.127940	141.0
[M+HCOO]-	227.128881	165.5
[M+CH3COO]-	241.144531	182.0
[M+Na-2H]-	203.105346	146.7
[M]+	182.13013142	145.6
[M]-	182.13122858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe