CID 20472020

2-hydroxypropyl neodecanoate

Structural Information

Molecular Formula

C₁₃H₂₆O₃

SMILES

CC(COC(=O)CCCCCC(C)(C)C)O

InChI

InChI=1S/C13H26O3/c1-11(14)10-16-12(15)8-6-5-7-9-13(2,3)4/h11,14H,5-10H2,1-4H3

InChIKey

FKJCCFRFRZONNO-UHFFFAOYSA-N

Compound name

2-hydroxypropyl 7,7-dimethyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 230.1882 Da
Monoisotopic Mass: 3.5
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]+	231.195476	159.6
[M+Na]+	253.177418	163.9
[M-H]-	229.180924	157.7
[M+NH4]+	248.222023	177.3
[M+K]+	269.151358	163.2
[M+H-H2O]+	213.185460	154.7
[M+HCOO]-	275.186401	177.0
[M+CH3COO]-	289.202051	191.3
[M+Na-2H]-	251.162866	160.7
[M]+	230.18765142	163.4
[M]-	230.18874858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe