CID 70195

1,1,1-triethoxypentane

Structural Information

Molecular Formula

C₁₁H₂₄O₃

SMILES

CCCCC(OCC)(OCC)OCC

InChI

InChI=1S/C11H24O3/c1-5-9-10-11(12-6-2,13-7-3)14-8-4/h5-10H2,1-4H3

InChIKey

DIKAUBKIDNXNNW-UHFFFAOYSA-N

Compound name

1,1,1-triethoxypentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 387
Patents: 204.17255 Da
Monoisotopic Mass: 2.8
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]+	205.17983	151.0
[M+Na]+	227.16177	156.6
[M-H]-	203.16527	150.6
[M+NH4]+	222.20637	170.5
[M+K]+	243.13571	156.9
[M+H-H2O]+	187.16981	145.9
[M+HCOO]-	249.17075	172.4
[M+CH3COO]-	263.18640	188.6
[M+Na-2H]-	225.14722	156.2
[M]+	204.17200	158.2
[M]-	204.17310	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe