CID 373395

Nc1153

Structural Information

Molecular Formula

C₁₈H₃₆N₂O

SMILES

CN(C)CC1CCCCCCCCCC(C1=O)CN(C)C

InChI

InChI=1S/C18H36N2O/c1-19(2)14-16-12-10-8-6-5-7-9-11-13-17(18(16)21)15-20(3)4/h16-17H,5-15H2,1-4H3

InChIKey

HRQRILLGGNNYSD-UHFFFAOYSA-N

Compound name

2,12-bis[(dimethylamino)methyl]cyclododecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 11
Patents: 296.28278 Da
Monoisotopic Mass: 4.3
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]+	297.290056	175.1
[M+Na]+	319.271998	175.3
[M-H]-	295.275504	177.4
[M+NH4]+	314.316603	188.3
[M+K]+	335.245938	175.8
[M+H-H2O]+	279.280040	170.7
[M+HCOO]-	341.280981	193.1
[M+CH3COO]-	355.296631	211.7
[M+Na-2H]-	317.257446	172.1
[M]+	296.28223142	168.2
[M]-	296.28332858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe