CID 5742897

Schembl6699580

Structural Information

Molecular Formula
C20H16ClN3O3
SMILES
CC1=NC2=C(C=C1C#CCO)C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H16ClN3O3/c1-12-14(3-2-8-25)9-16-18(26)17(11-22-19(16)24-12)20(27)23-10-13-4-6-15(21)7-5-13/h4-7,9,11,25H,8,10H2,1H3,(H,23,27)(H,22,24,26)
InChIKey
VJVLZZVKHMRPJW-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

381.088 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09528 192.8
[M+Na]+ 404.07722 204.0
[M-H]- 380.08072 192.5
[M+NH4]+ 399.12182 200.7
[M+K]+ 420.05116 193.6
[M+H-H2O]+ 364.08526 178.1
[M+HCOO]- 426.08620 200.2
[M+CH3COO]- 440.10185 199.4
[M+Na-2H]- 402.06267 193.4
[M]+ 381.08745 188.5
[M]- 381.08855 188.5
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

No patent data available for this compound.