CID 5276328

Schembl6693995

Structural Information

Molecular Formula
C21H18ClN3O3
SMILES
CC1=NC2=C(C=C1C#CCO)C(=O)C(=CN2C)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18ClN3O3/c1-13-15(4-3-9-26)10-17-19(27)18(12-25(2)20(17)24-13)21(28)23-11-14-5-7-16(22)8-6-14/h5-8,10,12,26H,9,11H2,1-2H3,(H,23,28)
InChIKey
AARABBUHQBUCKL-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1,7-dimethyl-4-oxo-1,8-naphthyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

395.10367 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11095 195.9
[M+Na]+ 418.09289 207.9
[M-H]- 394.09639 197.0
[M+NH4]+ 413.13749 204.2
[M+K]+ 434.06683 198.1
[M+H-H2O]+ 378.10093 180.9
[M+HCOO]- 440.10187 204.3
[M+CH3COO]- 454.11752 225.3
[M+Na-2H]- 416.07834 195.8
[M]+ 395.10312 193.9
[M]- 395.10422 193.9
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