CID 12778694

Butyl 3-hydroxypropanoate

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CCCCOC(=O)CCO

InChI

InChI=1S/C7H14O3/c1-2-3-6-10-7(9)4-5-8/h8H,2-6H2,1H3

InChIKey

MENWVOUYOZQBDM-UHFFFAOYSA-N

Compound name

butyl 3-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1895
Patents: 146.0943 Da
Monoisotopic Mass: 0.6
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]+	147.101576	132.1
[M+Na]+	169.083518	138.7
[M-H]-	145.087024	130.9
[M+NH4]+	164.128123	153.0
[M+K]+	185.057458	138.5
[M+H-H2O]+	129.091560	127.6
[M+HCOO]-	191.092501	154.1
[M+CH3COO]-	205.108151	172.7
[M+Na-2H]-	167.068966	136.9
[M]+	146.09375142	134.8
[M]-	146.09484858	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe