CID 7897

Aldol

Structural Information

Molecular Formula

C₄H₈O₂

SMILES

CC(CC=O)O

InChI

InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3

InChIKey

HSJKGGMUJITCBW-UHFFFAOYSA-N

Compound name

3-hydroxybutanal

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 695
References: 49436
Patents: 88.05243 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]+	89.059706	115.1
[M+Na]+	111.04165	122.8
[M-H]-	87.045154	114.4
[M+NH4]+	106.08625	138.2
[M+K]+	127.01559	123.0
[M+H-H2O]+	71.049690	111.3
[M+HCOO]-	133.05063	137.7
[M+CH3COO]-	147.06628	162.3
[M+Na-2H]-	109.02710	121.5
[M]+	88.051881	115.2
[M]-	88.052979	115.2

Literature stripe

literature stripe

Patent stripe

patents stripe