CID 82340

Acetone, dipentyl acetal

Structural Information

Molecular Formula

C₁₃H₂₈O₂

SMILES

CCCCCOC(C)(C)OCCCCC

InChI

InChI=1S/C13H28O2/c1-5-7-9-11-14-13(3,4)15-12-10-8-6-2/h5-12H2,1-4H3

InChIKey

NWYYISOYSZWERS-UHFFFAOYSA-N

Compound name

1-(2-pentoxypropan-2-yloxy)pentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 216.20892 Da
Monoisotopic Mass: 4.2
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	157.3
[M+Na]+	239.19814	162.1
[M-H]-	215.20164	156.6
[M+NH4]+	234.24274	176.4
[M+K]+	255.17208	161.4
[M+H-H2O]+	199.20618	152.1
[M+HCOO]-	261.20712	177.8
[M+CH3COO]-	275.22277	192.7
[M+Na-2H]-	237.18359	161.4
[M]+	216.20837	163.8
[M]-	216.20947	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe