CID 454432

Bdbm1345

Structural Information

Molecular Formula
C15H15N3O2S
SMILES
CC1=C(C=C(C(=O)N1)NCC2=NC3=CC=CC=C3O2)SC
InChI
InChI=1S/C15H15N3O2S/c1-9-13(21-2)7-11(15(19)17-9)16-8-14-18-10-5-3-4-6-12(10)20-14/h3-7,16H,8H2,1-2H3,(H,17,19)
InChIKey
HGEJKDYHOFGJKH-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

301.0885 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09578 166.8
[M+Na]+ 324.07772 178.6
[M-H]- 300.08122 172.7
[M+NH4]+ 319.12232 181.2
[M+K]+ 340.05166 173.1
[M+H-H2O]+ 284.08576 159.4
[M+HCOO]- 346.08670 184.7
[M+CH3COO]- 360.10235 179.1
[M+Na-2H]- 322.06317 170.7
[M]+ 301.08795 172.5
[M]- 301.08905 172.5
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