CID 490481

Schembl6696045

Structural Information

Molecular Formula
C22H20ClN3O3
SMILES
CN(C)N1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H20ClN3O3/c1-25(2)26-14-19(22(29)24-13-16-5-8-17(23)9-6-16)21(28)18-12-15(4-3-11-27)7-10-20(18)26/h5-10,12,14,27H,11,13H2,1-2H3,(H,24,29)
InChIKey
SWPFGONYSYTHKQ-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-(dimethylamino)-6-(3-hydroxyprop-1-ynyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

409.11932 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12660 202.0
[M+Na]+ 432.10854 212.3
[M-H]- 408.11204 205.2
[M+NH4]+ 427.15314 211.0
[M+K]+ 448.08248 203.4
[M+H-H2O]+ 392.11658 187.2
[M+HCOO]- 454.11752 212.8
[M+CH3COO]- 468.13317 231.9
[M+Na-2H]- 430.09399 201.7
[M]+ 409.11877 200.1
[M]- 409.11987 200.1
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.