CID 112491

6-methoxy-2,6-dimethylheptanal

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(CCCC(C)(C)OC)C=O

InChI

InChI=1S/C10H20O2/c1-9(8-11)6-5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3

InChIKey

QMXBURPYNWBMJR-UHFFFAOYSA-N

Compound name

6-methoxy-2,6-dimethylheptanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 899
Patents: 172.14633 Da
Monoisotopic Mass: 1.8
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]+	173.153606	141.5
[M+Na]+	195.135548	147.7
[M-H]-	171.139054	141.6
[M+NH4]+	190.180153	162.2
[M+K]+	211.109488	147.7
[M+H-H2O]+	155.143590	137.1
[M+HCOO]-	217.144531	162.2
[M+CH3COO]-	231.160181	183.5
[M+Na-2H]-	193.120996	146.1
[M]+	172.14578142	145.5
[M]-	172.14687858	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe