CID 490484

Schembl6699566

Structural Information

Molecular Formula
C20H16ClN3O3
SMILES
C1=CC(=CC=C1CNC(=O)C2=CN(C3=C(C2=O)C=C(C=C3)C#CCO)N)Cl
InChI
InChI=1S/C20H16ClN3O3/c21-15-6-3-14(4-7-15)11-23-20(27)17-12-24(22)18-8-5-13(2-1-9-25)10-16(18)19(17)26/h3-8,10,12,25H,9,11,22H2,(H,23,27)
InChIKey
XTHBSJKDRKQPDO-UHFFFAOYSA-N
Compound name
1-amino-N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

381.088 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09528 195.6
[M+Na]+ 404.07722 206.8
[M-H]- 380.08072 197.6
[M+NH4]+ 399.12182 205.0
[M+K]+ 420.05116 196.9
[M+H-H2O]+ 364.08526 181.6
[M+HCOO]- 426.08620 206.1
[M+CH3COO]- 440.10185 223.5
[M+Na-2H]- 402.06267 195.9
[M]+ 381.08745 191.3
[M]- 381.08855 191.3
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.