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

literature stripe

Patent stripe

patents stripe