CID 454823

Chembl176814

Structural Information

Molecular Formula
C16H14Cl2N2O3S
SMILES
CCC1=C(NC(=O)C(=C1)S(=O)CC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C16H14Cl2N2O3S/c1-3-9-6-12(16(21)19-8(9)2)24(22)7-13-20-14-10(17)4-5-11(18)15(14)23-13/h4-6H,3,7H2,1-2H3,(H,19,21)
InChIKey
MHSAWMMHJUDIJZ-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylsulfinyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

384.01022 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.01750 182.3
[M+Na]+ 406.99944 196.2
[M-H]- 383.00294 188.1
[M+NH4]+ 402.04404 195.3
[M+K]+ 422.97338 189.5
[M+H-H2O]+ 367.00748 176.6
[M+HCOO]- 429.00842 188.2
[M+CH3COO]- 443.02407 193.7
[M+Na-2H]- 404.98489 181.5
[M]+ 384.00967 192.8
[M]- 384.01077 192.8
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