CID 484055

Schembl6198205

Structural Information

Molecular Formula
C21H16ClFN2O3
SMILES
C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(C=C3F)C#CCCO)Cl
InChI
InChI=1S/C21H16ClFN2O3/c22-15-6-4-13(5-7-15)11-25-21(28)17-12-24-19-16(20(17)27)9-14(10-18(19)23)3-1-2-8-26/h4-7,9-10,12,26H,2,8,11H2,(H,24,27)(H,25,28)
InChIKey
YYDQZRSFZDWDFG-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(4-hydroxybut-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

398.08334 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09062 195.2
[M+Na]+ 421.07256 206.6
[M-H]- 397.07606 195.1
[M+NH4]+ 416.11716 203.9
[M+K]+ 437.04650 195.3
[M+H-H2O]+ 381.08060 180.7
[M+HCOO]- 443.08154 202.9
[M+CH3COO]- 457.09719 222.1
[M+Na-2H]- 419.05801 194.9
[M]+ 398.08279 190.2
[M]- 398.08389 190.2
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

patents stripe