CID 45274957

Fema no. 4680

Structural Information

Molecular Formula

C₁₃H₂₆O

SMILES

CCC1C(CCC(O1)(C)CC)C(C)C

InChI

InChI=1S/C13H26O/c1-6-12-11(10(3)4)8-9-13(5,7-2)14-12/h10-12H,6-9H2,1-5H3

InChIKey

PSBALWGXLHHTHS-UHFFFAOYSA-N

Compound name

2,6-diethyl-2-methyl-5-propan-2-yloxane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 229
Patents: 198.19836 Da
Monoisotopic Mass: 4.3
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]+	199.20564	148.3
[M+Na]+	221.18758	153.6
[M-H]-	197.19108	152.0
[M+NH4]+	216.23218	168.9
[M+K]+	237.16152	153.8
[M+H-H2O]+	181.19562	143.7
[M+HCOO]-	243.19656	165.6
[M+CH3COO]-	257.21221	189.2
[M+Na-2H]-	219.17303	151.2
[M]+	198.19781	147.9
[M]-	198.19891	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe