CID 97913

2-hydroxypropyl heptanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CCCCCCC(=O)OCC(C)O

InChI

InChI=1S/C10H20O3/c1-3-4-5-6-7-10(12)13-8-9(2)11/h9,11H,3-8H2,1-2H3

InChIKey

DZOOROWXIIPFGA-UHFFFAOYSA-N

Compound name

2-hydroxypropyl heptanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 249
Patents: 188.14125 Da
Monoisotopic Mass: 2.3
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]+	189.14853	146.5
[M+Na]+	211.13047	151.5
[M-H]-	187.13397	144.8
[M+NH4]+	206.17507	165.6
[M+K]+	227.10441	151.1
[M+H-H2O]+	171.13851	141.4
[M+HCOO]-	233.13945	166.4
[M+CH3COO]-	247.15510	182.6
[M+Na-2H]-	209.11592	148.3
[M]+	188.14070	149.6
[M]-	188.14180	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe