CID 86741

Propanoic acid, 2-hydroxy-, 1-methylpropyl ester

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CCC(C)OC(=O)C(C)O

InChI

InChI=1S/C7H14O3/c1-4-5(2)10-7(9)6(3)8/h5-6,8H,4H2,1-3H3

InChIKey

DGHQMSLDUXOQEO-UHFFFAOYSA-N

Compound name

butan-2-yl 2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 538
Patents: 146.0943 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]+	147.10158	132.4
[M+Na]+	169.08352	138.5
[M-H]-	145.08702	131.4
[M+NH4]+	164.12812	153.2
[M+K]+	185.05746	139.3
[M+H-H2O]+	129.09156	128.0
[M+HCOO]-	191.09250	152.4
[M+CH3COO]-	205.10815	174.5
[M+Na-2H]-	167.06897	134.7
[M]+	146.09375	133.8
[M]-	146.09485	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe