CID 18348217

Schembl359412

Structural Information

Molecular Formula

C₁₂H₂₄O₃

SMILES

CCCCCCC(=O)OCC(C)(C)CO

InChI

InChI=1S/C12H24O3/c1-4-5-6-7-8-11(14)15-10-12(2,3)9-13/h13H,4-10H2,1-3H3

InChIKey

OPTYCEAUVSDMAT-UHFFFAOYSA-N

Compound name

(3-hydroxy-2,2-dimethylpropyl) heptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 561
Patents: 216.17255 Da
Monoisotopic Mass: 3.1
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]+	217.179826	154.9
[M+Na]+	239.161768	159.8
[M-H]-	215.165274	153.1
[M+NH4]+	234.206373	173.1
[M+K]+	255.135708	158.8
[M+H-H2O]+	199.169810	150.1
[M+HCOO]-	261.170751	173.7
[M+CH3COO]-	275.186401	188.1
[M+Na-2H]-	237.147216	157.8
[M]+	216.17200142	159.1
[M]-	216.17309858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe