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

literature stripe

Patent stripe

patents stripe