CID 25113548

Rhodinyl propionate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCC(=O)OCC[C@@H](C)CCCC(=C)C

InChI

InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3/t12-/m0/s1

InChIKey

HIOFEMJTKIEZFX-LBPRGKRZSA-N

Compound name

[(3S)-3,7-dimethyloct-7-enyl] propanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 23
Patents: 212.17763 Da
Monoisotopic Mass: 4.5
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]+	213.18491	155.0
[M+Na]+	235.16685	159.4
[M-H]-	211.17035	154.4
[M+NH4]+	230.21145	173.9
[M+K]+	251.14079	158.5
[M+H-H2O]+	195.17489	149.6
[M+HCOO]-	257.17583	174.5
[M+CH3COO]-	271.19148	192.3
[M+Na-2H]-	233.15230	154.7
[M]+	212.17708	158.5
[M]-	212.17818	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe