CID 57453812

Butanal, 4-(heptyloxy)-3-methyl-

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCCOCC(C)CC=O

InChI

InChI=1S/C12H24O2/c1-3-4-5-6-7-10-14-11-12(2)8-9-13/h9,12H,3-8,10-11H2,1-2H3

InChIKey

SUMGKDNQUWFTJW-UHFFFAOYSA-N

Compound name

4-heptoxy-3-methylbutanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 35
Patents: 200.17763 Da
Monoisotopic Mass: 3.2
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]+	201.18491	151.5
[M+Na]+	223.16685	156.3
[M-H]-	199.17035	150.8
[M+NH4]+	218.21145	170.9
[M+K]+	239.14079	155.3
[M+H-H2O]+	183.17489	145.9
[M+HCOO]-	245.17583	173.0
[M+CH3COO]-	259.19148	189.2
[M+Na-2H]-	221.15230	154.1
[M]+	200.17708	156.7
[M]-	200.17818	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe