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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.