CID 454430

Bdbm1343

Structural Information

Molecular Formula
C16H15Cl2N3O3
SMILES
CC1=C(C=C(C(=O)N1)NCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C(C)O
InChI
InChI=1S/C16H15Cl2N3O3/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/h3-5,8,19,22H,6H2,1-2H3,(H,20,23)
InChIKey
AVPQYVXLYLLOMB-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-(1-hydroxyethyl)-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

367.04904 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.05632 181.8
[M+Na]+ 390.03826 194.1
[M-H]- 366.04176 185.9
[M+NH4]+ 385.08286 193.7
[M+K]+ 406.01220 187.4
[M+H-H2O]+ 350.04630 175.0
[M+HCOO]- 412.04724 191.7
[M+CH3COO]- 426.06289 192.4
[M+Na-2H]- 388.02371 183.5
[M]+ 367.04849 188.6
[M]- 367.04959 188.6
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