CID 57347944

Diisopentyl acetal

Structural Information

Molecular Formula

C₁₅H₃₂O₂

SMILES

CC(C)CCOC(CC(C)C)OCCC(C)C

InChI

InChI=1S/C15H32O2/c1-12(2)7-9-16-15(11-14(5)6)17-10-8-13(3)4/h12-15H,7-11H2,1-6H3

InChIKey

JZZYTJHSNUMURA-UHFFFAOYSA-N

Compound name

3-methyl-1,1-bis(3-methylbutoxy)butane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 244.24023 Da
Monoisotopic Mass: 5.2
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]+	245.24751	167.8
[M+Na]+	267.22945	170.5
[M-H]-	243.23295	166.8
[M+NH4]+	262.27405	185.4
[M+K]+	283.20339	170.7
[M+H-H2O]+	227.23749	161.9
[M+HCOO]-	289.23843	185.2
[M+CH3COO]-	303.25408	201.6
[M+Na-2H]-	265.21490	165.0
[M]+	244.23968	172.9
[M]-	244.24078	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe