CID 122419

2-hydroxypropyl butyrate

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CCCC(=O)OCC(C)O

InChI

InChI=1S/C7H14O3/c1-3-4-7(9)10-5-6(2)8/h6,8H,3-5H2,1-2H3

InChIKey

QXXGFEMAULVMST-UHFFFAOYSA-N

Compound name

2-hydroxypropyl butanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 69
Patents: 146.0943 Da
Monoisotopic Mass: 0.9
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]+	147.10158	131.9
[M+Na]+	169.08352	140.7
[M+NH4]+	164.12812	138.6
[M+K]+	185.05746	137.0
[M-H]-	145.08702	129.8
[M+Na-2H]-	167.06897	134.0
[M]+	146.09375	132.2
[M]-	146.09485	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe