CID 57509119

Schembl27609872

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CCC(=O)OC1=C2CCC(C2)C1

InChI

InChI=1S/C10H14O2/c1-2-10(11)12-9-6-7-3-4-8(9)5-7/h7H,2-6H2,1H3

InChIKey

IDAOFORFVWPEBP-UHFFFAOYSA-N

Compound name

2-bicyclo[2.2.1]hept-1-enyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 166.09938 Da
Monoisotopic Mass: 1.7
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]+	167.106656	138.6
[M+Na]+	189.088598	146.0
[M-H]-	165.092104	141.6
[M+NH4]+	184.133203	164.4
[M+K]+	205.062538	144.7
[M+H-H2O]+	149.096640	134.5
[M+HCOO]-	211.097581	160.6
[M+CH3COO]-	225.113231	178.6
[M+Na-2H]-	187.074046	141.6
[M]+	166.09883142	140.0
[M]-	166.09992858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe