CID 52045

Niosh/tx2230000

Structural Information

Molecular Formula

C₉H₂₁N₂O₂

SMILES

CC(C(=O)NCCC[N+](C)(C)C)O

InChI

InChI=1S/C9H20N2O2/c1-8(12)9(13)10-6-5-7-11(2,3)4/h8,12H,5-7H2,1-4H3/p+1

InChIKey

WZIOSUBBAQYAKR-UHFFFAOYSA-O

Compound name

3-(2-hydroxypropanoylamino)propyl-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 112
Patents: 189.16031 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]+	190.16759	141.9
[M+Na]+	212.14953	146.5
[M-H]-	188.15303	142.3
[M+NH4]+	207.19413	161.1
[M+K]+	228.12347	141.4
[M+H-H2O]+	172.15757	139.8
[M+HCOO]-	234.15851	163.6
[M+CH3COO]-	248.17416	183.1
[M+Na-2H]-	210.13498	148.7
[M]+	189.15976	141.2
[M]-	189.16086	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe