CID 5276329

Schembl6692319

Structural Information

Molecular Formula
C21H22ClN3O3
SMILES
CC1=NC2=C(C=C1CCCO)C(=O)C(=CN2C)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H22ClN3O3/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,3-4,9,11H2,1-2H3,(H,23,28)
InChIKey
YBPDVBVKCQTXPN-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-1,7-dimethyl-4-oxo-1,8-naphthyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

399.13498 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14226 195.3
[M+Na]+ 422.12420 204.9
[M-H]- 398.12770 199.3
[M+NH4]+ 417.16880 205.1
[M+K]+ 438.09814 197.5
[M+H-H2O]+ 382.13224 185.9
[M+HCOO]- 444.13318 209.0
[M+CH3COO]- 458.14883 224.4
[M+Na-2H]- 420.10965 197.0
[M]+ 399.13443 200.8
[M]- 399.13553 200.8
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

No patent data available for this compound.