CID 83453

1,1-di-isobutoxy-3-methylbutane

Structural Information

Molecular Formula

C₁₃H₂₈O₂

SMILES

CC(C)CC(OCC(C)C)OCC(C)C

InChI

InChI=1S/C13H28O2/c1-10(2)7-13(14-8-11(3)4)15-9-12(5)6/h10-13H,7-9H2,1-6H3

InChIKey

XQJQKXSIFKNEPF-UHFFFAOYSA-N

Compound name

3-methyl-1,1-bis(2-methylpropoxy)butane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 5
Patents: 216.20892 Da
Monoisotopic Mass: 4.4
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]+	217.216196	158.3
[M+Na]+	239.198138	161.9
[M-H]-	215.201644	157.7
[M+NH4]+	234.242743	177.0
[M+K]+	255.172078	162.6
[M+H-H2O]+	199.206180	152.9
[M+HCOO]-	261.207121	176.4
[M+CH3COO]-	275.222771	195.7
[M+Na-2H]-	237.183586	156.6
[M]+	216.20837142	162.6
[M]-	216.20946858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe