CID 454429

Bdbm1342

Structural Information

Molecular Formula
C16H13Cl2N3O3
SMILES
CC1=C(C=C(C(=O)N1)NCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C(=O)C
InChI
InChI=1S/C16H13Cl2N3O3/c1-7-9(8(2)22)5-12(16(23)20-7)19-6-13-21-14-10(17)3-4-11(18)15(14)24-13/h3-5,19H,6H2,1-2H3,(H,20,23)
InChIKey
PWQGICBDSYZDLZ-UHFFFAOYSA-N
Compound name
5-acetyl-3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

365.0334 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.04068 181.4
[M+Na]+ 388.02262 194.4
[M-H]- 364.02612 186.7
[M+NH4]+ 383.06722 193.9
[M+K]+ 403.99656 187.8
[M+H-H2O]+ 348.03066 174.2
[M+HCOO]- 410.03160 192.9
[M+CH3COO]- 424.04725 192.7
[M+Na-2H]- 386.00807 183.4
[M]+ 365.03285 189.2
[M]- 365.03395 189.2
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