CID 156899

3-hydroxybutyl lactate

Structural Information

Molecular Formula

C₇H₁₄O₄

SMILES

CC(CCOC(=O)C(C)O)O

InChI

InChI=1S/C7H14O4/c1-5(8)3-4-11-7(10)6(2)9/h5-6,8-9H,3-4H2,1-2H3

InChIKey

WBEAUDLYVFLJBT-UHFFFAOYSA-N

Compound name

3-hydroxybutyl 2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 162.0892 Da
Monoisotopic Mass: 0.0
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]+	163.096476	136.1
[M+Na]+	185.078418	141.6
[M-H]-	161.081924	133.5
[M+NH4]+	180.123023	155.3
[M+K]+	201.052358	142.0
[M+H-H2O]+	145.086460	131.6
[M+HCOO]-	207.087401	154.7
[M+CH3COO]-	221.103051	174.0
[M+Na-2H]-	183.063866	137.7
[M]+	162.08865142	137.0
[M]-	162.08974858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe