CID 11188

1-monobutyrin

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: 12934
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]+	163.09648	135.9
[M+Na]+	185.07842	141.7
[M-H]-	161.08192	133.3
[M+NH4]+	180.12302	155.2
[M+K]+	201.05236	141.6
[M+H-H2O]+	145.08646	131.3
[M+HCOO]-	207.08740	155.6
[M+CH3COO]-	221.10305	173.0
[M+Na-2H]-	183.06387	138.9
[M]+	162.08865	137.5
[M]-	162.08975	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe