CID 454423

Bdbm1337

Structural Information

Molecular Formula
C16H13Cl2N3O2
SMILES
CC1=C(C=C(C(=O)N1)NCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C=C
InChI
InChI=1S/C16H13Cl2N3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h3-6,19H,1,7H2,2H3,(H,20,22)
InChIKey
LKDMBBITLLHPTI-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethenyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.03848 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.04576 179.8
[M+Na]+ 372.02770 193.4
[M-H]- 348.03120 184.8
[M+NH4]+ 367.07230 193.1
[M+K]+ 388.00164 185.5
[M+H-H2O]+ 332.03574 172.5
[M+HCOO]- 394.03668 192.0
[M+CH3COO]- 408.05233 191.2
[M+Na-2H]- 370.01315 182.5
[M]+ 349.03793 186.7
[M]- 349.03903 186.7
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

No patent data available for this compound.