CID 484054

Schembl6199909

Structural Information

Molecular Formula
C20H14ClFN2O3
SMILES
C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(C=C3F)C#CCO)Cl
InChI
InChI=1S/C20H14ClFN2O3/c21-14-5-3-12(4-6-14)10-24-20(27)16-11-23-18-15(19(16)26)8-13(2-1-7-25)9-17(18)22/h3-6,8-9,11,25H,7,10H2,(H,23,26)(H,24,27)
InChIKey
UJHOKMGUDZRXKB-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

384.0677 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.07498 191.4
[M+Na]+ 407.05692 203.2
[M-H]- 383.06042 191.4
[M+NH4]+ 402.10152 200.6
[M+K]+ 423.03086 192.1
[M+H-H2O]+ 367.06496 177.0
[M+HCOO]- 429.06590 199.4
[M+CH3COO]- 443.08155 219.5
[M+Na-2H]- 405.04237 191.5
[M]+ 384.06715 186.1
[M]- 384.06825 186.1
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