CID 454427

Bdbm1338

Structural Information

Molecular Formula
C15H13Cl2N3O2S
SMILES
CC1=C(C=C(C(=O)N1)NCC2=NC3=C(C=CC(=C3O2)Cl)Cl)SC
InChI
InChI=1S/C15H13Cl2N3O2S/c1-7-11(23-2)5-10(15(21)19-7)18-6-12-20-13-8(16)3-4-9(17)14(13)22-12/h3-5,18H,6H2,1-2H3,(H,19,21)
InChIKey
LJIMJRPXJPGBAF-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

369.01056 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.01784 180.9
[M+Na]+ 391.99978 194.7
[M-H]- 368.00328 186.5
[M+NH4]+ 387.04438 194.3
[M+K]+ 407.97372 187.4
[M+H-H2O]+ 352.00782 174.9
[M+HCOO]- 414.00876 188.6
[M+CH3COO]- 428.02441 192.3
[M+Na-2H]- 389.98523 181.9
[M]+ 369.01001 190.2
[M]- 369.01111 190.2
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