CID 538171

Ns00114054

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CC(C)C(CCC(=O)C)CC(=O)OC

InChI

InChI=1S/C11H20O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h8,10H,5-7H2,1-4H3

InChIKey

NFZDHGBVBLVLNX-UHFFFAOYSA-N

Compound name

methyl 6-oxo-3-propan-2-ylheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.14125 Da
Monoisotopic Mass: 1.6
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]+	201.148526	148.4
[M+Na]+	223.130468	153.4
[M-H]-	199.133974	148.2
[M+NH4]+	218.175073	167.6
[M+K]+	239.104408	153.9
[M+H-H2O]+	183.138510	143.3
[M+HCOO]-	245.139451	167.8
[M+CH3COO]-	259.155101	189.2
[M+Na-2H]-	221.115916	147.9
[M]+	200.14070142	151.9
[M]-	200.14179858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.