CID 454416

Bdbm1326

Structural Information

Molecular Formula
C16H16N4O4
SMILES
CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(C=CC=C3O2)[N+](=O)[O-])C
InChI
InChI=1S/C16H16N4O4/c1-3-10-7-11(16(21)18-9(10)2)17-8-14-19-15-12(20(22)23)5-4-6-13(15)24-14/h4-7,17H,3,8H2,1-2H3,(H,18,21)
InChIKey
LROBJZBSTFWEFX-UHFFFAOYSA-N
Compound name
5-ethyl-6-methyl-3-[(4-nitro-1,3-benzoxazol-2-yl)methylamino]-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.11716 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12444 173.6
[M+Na]+ 351.10638 182.6
[M-H]- 327.10988 179.5
[M+NH4]+ 346.15098 184.9
[M+K]+ 367.08032 174.2
[M+H-H2O]+ 311.11442 169.2
[M+HCOO]- 373.11536 196.5
[M+CH3COO]- 387.13101 204.0
[M+Na-2H]- 349.09183 181.3
[M]+ 328.11661 175.9
[M]- 328.11771 175.9
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.