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

8
Annotation Hits: 1881
References: 12788
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	109.8
[M+Na]+	98.057628	122.4
[M+NH4]+	93.102233	119.6
[M+K]+	114.03157	119.3
[M-H]-	74.061134	111.7
[M+Na-2H]-	96.043076	115.7
[M]+	75.067861	112.1
[M]-	75.068959	112.1

Literature stripe

literature stripe

Patent stripe

patents stripe