CID 85902549

63708-05-4

Structural Information

Molecular Formula

C₁₀H₂₁NO

SMILES

CCCCC(CN(C)C)C(=O)C

InChI

InChI=1S/C10H21NO/c1-5-6-7-10(9(2)12)8-11(3)4/h10H,5-8H2,1-4H3

InChIKey

WLUDCXLIILOHQC-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 171.16231 Da
Monoisotopic Mass: 1.9
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]+	172.169586	143.7
[M+Na]+	194.151528	148.5
[M-H]-	170.155034	144.9
[M+NH4]+	189.196133	164.5
[M+K]+	210.125468	149.3
[M+H-H2O]+	154.159570	138.1
[M+HCOO]-	216.160511	166.2
[M+CH3COO]-	230.176161	190.4
[M+Na-2H]-	192.136976	145.6
[M]+	171.16176142	146.4
[M]-	171.16285858	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe