CID 11188

557-25-5

Structural Information

Molecular Formula

C₇H₁₄O₄

SMILES

CCCC(=O)OCC(CO)O

InChI

InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3

InChIKey

RIEABXYBQSLTFR-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl butanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 36
References: 13329
Patents: 162.0892 Da
Monoisotopic Mass: -0.2
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]+	163.096476	135.9
[M+Na]+	185.078418	141.7
[M-H]-	161.081924	133.3
[M+NH4]+	180.123023	155.2
[M+K]+	201.052358	141.6
[M+H-H2O]+	145.086460	131.3
[M+HCOO]-	207.087401	155.6
[M+CH3COO]-	221.103051	173.0
[M+Na-2H]-	183.063866	138.9
[M]+	162.08865142	137.5
[M]-	162.08974858	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe