CID 53421444

13262-27-6

Structural Information

Molecular Formula

C₁₃H₂₈O₂

SMILES

CCCCC(OCC(C)C)OCC(C)C

InChI

InChI=1S/C13H28O2/c1-6-7-8-13(14-9-11(2)3)15-10-12(4)5/h11-13H,6-10H2,1-5H3

InChIKey

UIKYMLFYSKUGGI-UHFFFAOYSA-N

Compound name

1,1-bis(2-methylpropoxy)pentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 216.20892 Da
Monoisotopic Mass: 4.5
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]+	217.21620	158.5
[M+Na]+	239.19814	162.2
[M-H]-	215.20164	157.8
[M+NH4]+	234.24274	177.2
[M+K]+	255.17208	162.5
[M+H-H2O]+	199.20618	152.9
[M+HCOO]-	261.20712	177.5
[M+CH3COO]-	275.22277	194.8
[M+Na-2H]-	237.18359	158.0
[M]+	216.20837	163.4
[M]-	216.20947	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe