CID 484046

Pnu-181128

Structural Information

Molecular Formula
C20H15ClN2O3
SMILES
C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(C=C3)C#CCO)Cl
InChI
InChI=1S/C20H15ClN2O3/c21-15-6-3-14(4-7-15)11-23-20(26)17-12-22-18-8-5-13(2-1-9-24)10-16(18)19(17)25/h3-8,10,12,24H,9,11H2,(H,22,25)(H,23,26)
InChIKey
LHCASPYXLIAHLU-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

366.07712 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08440 190.5
[M+Na]+ 389.06634 201.6
[M-H]- 365.06984 191.6
[M+NH4]+ 384.11094 200.3
[M+K]+ 405.04028 190.7
[M+H-H2O]+ 349.07438 176.9
[M+HCOO]- 411.07532 199.4
[M+CH3COO]- 425.09097 197.7
[M+Na-2H]- 387.05179 191.7
[M]+ 366.07657 185.8
[M]- 366.07767 185.8
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.