CID 101080

2-hydroxypropyl valerate

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCCCC(=O)OCC(C)O

InChI

InChI=1S/C8H16O3/c1-3-4-5-8(10)11-6-7(2)9/h7,9H,3-6H2,1-2H3

InChIKey

NEEPKCJTYSMSQT-UHFFFAOYSA-N

Compound name

2-hydroxypropyl pentanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 160.10994 Da
Monoisotopic Mass: 1.2
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]+	161.117216	137.1
[M+Na]+	183.099158	143.0
[M-H]-	159.102664	135.8
[M+NH4]+	178.143763	157.4
[M+K]+	199.073098	143.1
[M+H-H2O]+	143.107200	132.4
[M+HCOO]-	205.108141	157.7
[M+CH3COO]-	219.123791	176.6
[M+Na-2H]-	181.084606	140.1
[M]+	160.10939142	139.5
[M]-	160.11048858	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe