CID 92821

Propyl lactate

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CCCOC(=O)C(C)O

InChI

InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3

InChIKey

ILVGAIQLOCKNQA-UHFFFAOYSA-N

Compound name

propyl 2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 25211
Patents: 132.07864 Da
Monoisotopic Mass: 0.8
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]+	133.08592	127.7
[M+Na]+	155.06786	134.4
[M-H]-	131.07136	126.8
[M+NH4]+	150.11246	149.1
[M+K]+	171.04180	135.0
[M+H-H2O]+	115.07590	123.4
[M+HCOO]-	177.07684	149.0
[M+CH3COO]-	191.09249	170.5
[M+Na-2H]-	153.05331	131.8
[M]+	132.07809	129.4
[M]-	132.07919	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe