CID 454425

Bdbm1341

Structural Information

Molecular Formula
C15H13Cl2N3O3
SMILES
CC1=C(C=C(C(=O)N1)NCC2=NC3=C(C=CC(=C3O2)Cl)Cl)OC
InChI
InChI=1S/C15H13Cl2N3O3/c1-7-11(22-2)5-10(15(21)19-7)18-6-12-20-13-8(16)3-4-9(17)14(13)23-12/h3-5,18H,6H2,1-2H3,(H,19,21)
InChIKey
FULJBQXLEWYDHD-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-methoxy-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

353.0334 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04068 177.8
[M+Na]+ 376.02262 191.3
[M-H]- 352.02612 183.1
[M+NH4]+ 371.06722 191.0
[M+K]+ 391.99656 185.0
[M+H-H2O]+ 336.03066 170.5
[M+HCOO]- 398.03160 190.4
[M+CH3COO]- 412.04725 189.6
[M+Na-2H]- 374.00807 181.3
[M]+ 353.03285 186.5
[M]- 353.03395 186.5
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