CID 1145

Trimethylamine n-oxide

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)[O-]

InChI

InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3

InChIKey

UYPYRKYUKCHHIB-UHFFFAOYSA-N

Compound name

N,N-dimethylmethanamine oxide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1918
References: 15232
Patents: 75.06841 Da
Monoisotopic Mass: -0.3
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]+	76.075686	109.3
[M+Na]+	98.057628	117.6
[M-H]-	74.061134	110.5
[M+NH4]+	93.102233	133.6
[M+K]+	114.03157	114.5
[M+H-H2O]+	58.065670	111.1
[M+HCOO]-	120.06661	134.4
[M+CH3COO]-	134.08226	158.2
[M+Na-2H]-	96.043076	120.9
[M]+	75.067861	107.6
[M]-	75.068959	107.6

Literature stripe

literature stripe

Patent stripe

patents stripe