CID 454435

Bdbm1348

Structural Information

Molecular Formula
C15H15N3O4S
SMILES
CC1=C(C=C(C(=O)N1)NCC2=NC3=CC=CC=C3O2)S(=O)(=O)C
InChI
InChI=1S/C15H15N3O4S/c1-9-13(23(2,20)21)7-11(15(19)17-9)16-8-14-18-10-5-3-4-6-12(10)22-14/h3-7,16H,8H2,1-2H3,(H,17,19)
InChIKey
CSYIEYJIIXAYJX-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfonyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.07834 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08562 174.9
[M+Na]+ 356.06756 186.7
[M-H]- 332.07106 181.1
[M+NH4]+ 351.11216 187.6
[M+K]+ 372.04150 182.0
[M+H-H2O]+ 316.07560 167.8
[M+HCOO]- 378.07654 191.7
[M+CH3COO]- 392.09219 205.6
[M+Na-2H]- 354.05301 180.1
[M]+ 333.07779 181.3
[M]- 333.07889 181.3
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.