CID 19223

7-methoxy-3,7-dimethyloctanal

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

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

InChI

InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3

InChIKey

IDWULKZGRNHZNR-UHFFFAOYSA-N

Compound name

7-methoxy-3,7-dimethyloctanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3153
Patents: 186.16199 Da
Monoisotopic Mass: 2.2
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]+	187.169266	146.2
[M+Na]+	209.151208	152.0
[M-H]-	185.154714	146.1
[M+NH4]+	204.195813	166.4
[M+K]+	225.125148	151.7
[M+H-H2O]+	169.159250	141.6
[M+HCOO]-	231.160191	166.6
[M+CH3COO]-	245.175841	186.5
[M+Na-2H]-	207.136656	150.2
[M]+	186.16144142	150.6
[M]-	186.16253858	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe