CID 3085023

Xinomiline

Structural Information

Molecular Formula

C₅H₁₀N₂O

SMILES

CC1(COC(=N1)N)C

InChI

InChI=1S/C5H10N2O/c1-5(2)3-8-4(6)7-5/h3H2,1-2H3,(H2,6,7)

InChIKey

OHCXSLPXSUWTKQ-UHFFFAOYSA-N

Compound name

4,4-dimethyl-5H-1,3-oxazol-2-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 56
Patents: 114.079315 Da
Monoisotopic Mass: -0.2
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]+	115.086591	119.5
[M+Na]+	137.068533	128.6
[M-H]-	113.072039	122.6
[M+NH4]+	132.113138	143.1
[M+K]+	153.042473	129.2
[M+H-H2O]+	97.076575	114.7
[M+HCOO]-	159.077516	143.1
[M+CH3COO]-	173.093166	169.0
[M+Na-2H]-	135.053981	127.3
[M]+	114.07876642	118.7
[M]-	114.07986358	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe