CID 170575

3,7-dimethyloctyloxyacetaldehyde

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CC(C)CCCC(C)CCOCC=O

InChI

InChI=1S/C12H24O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h8,11-12H,4-7,9-10H2,1-3H3

InChIKey

BGUUSKIYBZUCDC-UHFFFAOYSA-N

Compound name

2-(3,7-dimethyloctoxy)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 200.17763 Da
Monoisotopic Mass: 3.7
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]+	201.184906	151.9
[M+Na]+	223.166848	156.5
[M-H]-	199.170354	151.3
[M+NH4]+	218.211453	171.3
[M+K]+	239.140788	156.0
[M+H-H2O]+	183.174890	146.4
[M+HCOO]-	245.175831	172.4
[M+CH3COO]-	259.191481	190.0
[M+Na-2H]-	221.152296	153.3
[M]+	200.17708142	156.4
[M]-	200.17817858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe