PubChemLite - Methyl jasmonate (C13H20O3)

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC

InChI

InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1

InChIKey

GEWDNTWNSAZUDX-WQMVXFAESA-N

Compound name

methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

Related CIDs

2D Structure

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]+	225.14853	153.4
[M+Na]+	247.13047	159.5
[M-H]-	223.13397	156.3
[M+NH4]+	242.17507	173.7
[M+K]+	263.10441	157.4
[M+H-H2O]+	207.13851	148.0
[M+HCOO]-	269.13945	174.7
[M+CH3COO]-	283.15510	189.5
[M+Na-2H]-	245.11592	152.8
[M]+	224.14070	154.8
[M]-	224.14180	154.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

225.14853

153.4

[M+Na]+

247.13047

159.5

[M-H]-

223.13397

156.3

[M+NH4]+

242.17507

173.7

[M+K]+

263.10441

157.4

[M+H-H2O]+

207.13851

148.0

[M+HCOO]-

269.13945

174.7

[M+CH3COO]-

283.15510

189.5

[M+Na-2H]-

245.11592

152.8

[M]+

224.14070

154.8

[M]-

224.14180

154.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Methyl jasmonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe