CID 454417

Bdbm1327

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₂

SMILES

CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(C=CC=C3O2)N)C

InChI

InChI=1S/C16H18N4O2/c1-3-10-7-12(16(21)19-9(10)2)18-8-14-20-15-11(17)5-4-6-13(15)22-14/h4-7,18H,3,8,17H2,1-2H3,(H,19,21)

InChIKey

AHEYSRKIEMBSMF-UHFFFAOYSA-N

Compound name

3-[(4-amino-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 298.14297 Da
Monoisotopic Mass: 1.8
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]+	299.150246	170.1
[M+Na]+	321.132188	180.9
[M-H]-	297.135694	175.7
[M+NH4]+	316.176793	183.5
[M+K]+	337.106128	175.6
[M+H-H2O]+	281.140230	161.5
[M+HCOO]-	343.141171	192.7
[M+CH3COO]-	357.156821	181.9
[M+Na-2H]-	319.117636	174.9
[M]+	298.14242142	172.6
[M]-	298.14351858	172.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.