CID 454420

Bdbm1333

Structural Information

Molecular Formula
C19H23N3O2
SMILES
CCC1=C(NC(=O)C(=C1)N(C)CC2=NC3=C(C=CC(=C3O2)C)C)C
InChI
InChI=1S/C19H23N3O2/c1-6-14-9-15(19(23)20-13(14)4)22(5)10-16-21-17-11(2)7-8-12(3)18(17)24-16/h7-9H,6,10H2,1-5H3,(H,20,23)
InChIKey
KCJMNLOXSMBDDR-UHFFFAOYSA-N
Compound name
3-[(4,7-dimethyl-1,3-benzoxazol-2-yl)methyl-methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

325.17902 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.18630 180.1
[M+Na]+ 348.16824 191.4
[M-H]- 324.17174 187.4
[M+NH4]+ 343.21284 193.9
[M+K]+ 364.14218 187.2
[M+H-H2O]+ 308.17628 171.4
[M+HCOO]- 370.17722 201.7
[M+CH3COO]- 384.19287 216.0
[M+Na-2H]- 346.15369 182.2
[M]+ 325.17847 186.8
[M]- 325.17957 186.8
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