CID 454433

Bdbm1346

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CCSC1=C(NC(=O)C(=C1)NCC2=NC3=CC=CC=C3O2)C
InChI
InChI=1S/C16H17N3O2S/c1-3-22-14-8-12(16(20)18-10(14)2)17-9-15-19-11-6-4-5-7-13(11)21-15/h4-8,17H,3,9H2,1-2H3,(H,18,20)
InChIKey
KCMOYYMRXQCARE-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

315.10416 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 171.2
[M+Na]+ 338.09338 182.6
[M-H]- 314.09688 176.9
[M+NH4]+ 333.13798 185.0
[M+K]+ 354.06732 176.8
[M+H-H2O]+ 298.10142 163.6
[M+HCOO]- 360.10236 188.7
[M+CH3COO]- 374.11801 183.0
[M+Na-2H]- 336.07883 174.6
[M]+ 315.10361 177.2
[M]- 315.10471 177.2
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

patents stripe