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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15025 170.1
[M+Na]+ 321.13219 180.9
[M-H]- 297.13569 175.7
[M+NH4]+ 316.17679 183.5
[M+K]+ 337.10613 175.6
[M+H-H2O]+ 281.14023 161.5
[M+HCOO]- 343.14117 192.7
[M+CH3COO]- 357.15682 181.9
[M+Na-2H]- 319.11764 174.9
[M]+ 298.14242 172.6
[M]- 298.14352 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.