CID 454437

Bdbm1350

Structural Information

Molecular Formula
C15H15N3O3S
SMILES
CC1=C(C=C(C(=O)N1)NCC2=NC3=CC=CC=C3O2)S(=O)C
InChI
InChI=1S/C15H15N3O3S/c1-9-13(22(2)20)7-11(15(19)17-9)16-8-14-18-10-5-3-4-6-12(10)21-14/h3-7,16H,8H2,1-2H3,(H,17,19)
InChIKey
MRHHKKCHMNOCRN-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfinyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.0834 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09068 170.3
[M+Na]+ 340.07262 181.6
[M-H]- 316.07612 176.3
[M+NH4]+ 335.11722 183.8
[M+K]+ 356.04656 176.8
[M+H-H2O]+ 300.08066 162.9
[M+HCOO]- 362.08160 187.4
[M+CH3COO]- 376.09725 182.2
[M+Na-2H]- 338.05807 173.3
[M]+ 317.08285 176.1
[M]- 317.08395 176.1
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.