CID 211194

Dodecyl 2-propylvalerate

Structural Information

Molecular Formula

C₂₀H₄₀O₂

SMILES

CCCCCCCCCCCCOC(=O)C(CCC)CCC

InChI

InChI=1S/C20H40O2/c1-4-7-8-9-10-11-12-13-14-15-18-22-20(21)19(16-5-2)17-6-3/h19H,4-18H2,1-3H3

InChIKey

FNUPZOKINFXARH-UHFFFAOYSA-N

Compound name

dodecyl 2-propylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 312.30283 Da
Monoisotopic Mass: 8.5
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]+	313.310106	188.9
[M+Na]+	335.292048	190.3
[M-H]-	311.295554	186.8
[M+NH4]+	330.336653	203.8
[M+K]+	351.265988	187.6
[M+H-H2O]+	295.300090	181.9
[M+HCOO]-	357.301031	206.8
[M+CH3COO]-	371.316681	213.2
[M+Na-2H]-	333.277496	185.9
[M]+	312.30228142	196.4
[M]-	312.30337858	196.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe