CID 484047

Pnu-181465

Structural Information

Molecular Formula
C20H19ClN2O3
SMILES
C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(C=C3)CCCO)Cl
InChI
InChI=1S/C20H19ClN2O3/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,1-2,9,11H2,(H,22,25)(H,23,26)
InChIKey
VMPDJKLCDOCUMM-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-4-oxo-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

370.10843 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11571 185.1
[M+Na]+ 393.09765 193.0
[M-H]- 369.10115 188.6
[M+NH4]+ 388.14225 196.3
[M+K]+ 409.07159 185.1
[M+H-H2O]+ 353.10569 176.9
[M+HCOO]- 415.10663 199.2
[M+CH3COO]- 429.12228 213.9
[M+Na-2H]- 391.08310 188.4
[M]+ 370.10788 187.2
[M]- 370.10898 187.2
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