CID 5276332

Schembl6690166

Structural Information

Molecular Formula
C21H18ClN3O4
SMILES
CN1C=C(C(=O)C2=C1N=C(C(=C2)C#CCO)OC)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18ClN3O4/c1-25-12-17(20(28)23-11-13-5-7-15(22)8-6-13)18(27)16-10-14(4-3-9-26)21(29-2)24-19(16)25/h5-8,10,12,26H,9,11H2,1-2H3,(H,23,28)
InChIKey
MAHKJZPTWJIXDE-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-7-methoxy-1-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

411.09857 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.10585 197.5
[M+Na]+ 434.08779 209.2
[M-H]- 410.09129 198.6
[M+NH4]+ 429.13239 205.1
[M+K]+ 450.06173 200.2
[M+H-H2O]+ 394.09583 182.3
[M+HCOO]- 456.09677 206.1
[M+CH3COO]- 470.11242 227.3
[M+Na-2H]- 432.07324 197.6
[M]+ 411.09802 196.8
[M]- 411.09912 196.8
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