CID 22011445

Valeraldehyde dibutyl acetal

Structural Information

Molecular Formula

C₁₃H₂₈O₂

SMILES

CCCCC(OCCCC)OCCCC

InChI

InChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3

InChIKey

LDJYPEMHNQONGS-UHFFFAOYSA-N

Compound name

1,1-dibutoxypentane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 57
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]+	217.21620	157.9
[M+Na]+	239.19814	161.9
[M-H]-	215.20164	156.9
[M+NH4]+	234.24274	176.7
[M+K]+	255.17208	161.3
[M+H-H2O]+	199.20618	152.0
[M+HCOO]-	261.20712	178.8
[M+CH3COO]-	275.22277	193.1
[M+Na-2H]-	237.18359	159.9
[M]+	216.20837	164.1
[M]-	216.20947	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe