CID 54683308

Schembl4330641

Structural Information

Molecular Formula
C16H15ClN2O3
SMILES
CN1C=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H15ClN2O3/c1-18-9-11-5-6-19(8-10-3-2-4-12(17)7-10)15(21)13(11)14(20)16(18)22/h2-4,7,9,20H,5-6,8H2,1H3
InChIKey
HZMZBHXQKPRKMK-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-8-hydroxy-6-methyl-3,4-dihydro-2,6-naphthyridine-1,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

318.07712 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08440 170.9
[M+Na]+ 341.06634 182.0
[M-H]- 317.06984 175.0
[M+NH4]+ 336.11094 184.3
[M+K]+ 357.04028 175.3
[M+H-H2O]+ 301.07438 162.6
[M+HCOO]- 363.07532 183.4
[M+CH3COO]- 377.09097 205.0
[M+Na-2H]- 339.05179 173.8
[M]+ 318.07657 173.1
[M]- 318.07767 173.1
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

patents stripe