CID 35695

3-hydroxybutyric acid, 2-heptyl ester

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCCC(C)OC(=O)CC(C)O

InChI

InChI=1S/C11H22O3/c1-4-5-6-7-10(3)14-11(13)8-9(2)12/h9-10,12H,4-8H2,1-3H3

InChIKey

SLFCZFVUICPREE-UHFFFAOYSA-N

Compound name

heptan-2-yl 3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.15689 Da
Monoisotopic Mass: 2.6
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]+	203.16417	151.3
[M+Na]+	225.14611	155.7
[M-H]-	201.14961	149.5
[M+NH4]+	220.19071	169.8
[M+K]+	241.12005	155.5
[M+H-H2O]+	185.15415	146.1
[M+HCOO]-	247.15509	169.9
[M+CH3COO]-	261.17074	186.5
[M+Na-2H]-	223.13156	151.4
[M]+	202.15634	154.2
[M]-	202.15744	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe