CID 90812

1-ethyl-1-methylheptyl acetate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCC(C)(CC)OC(=O)C

InChI

InChI=1S/C12H24O2/c1-5-7-8-9-10-12(4,6-2)14-11(3)13/h5-10H2,1-4H3

InChIKey

HVPKIOUHNVOKDK-UHFFFAOYSA-N

Compound name

3-methylnonan-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 17
Patents: 200.17763 Da
Monoisotopic Mass: 4.1
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]+	201.184906	151.1
[M+Na]+	223.166848	156.5
[M-H]-	199.170354	150.8
[M+NH4]+	218.211453	170.8
[M+K]+	239.140788	156.0
[M+H-H2O]+	183.174890	146.4
[M+HCOO]-	245.175831	171.2
[M+CH3COO]-	259.191481	188.9
[M+Na-2H]-	221.152296	154.6
[M]+	200.17708142	155.8
[M]-	200.17817858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe