CID 16073829

Schembl6698616

Structural Information

Molecular Formula
C21H16ClFN2O3
SMILES
CN1C=C(C(=O)C2=C1C(=CC(=C2)C#CCO)F)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H16ClFN2O3/c1-25-12-17(21(28)24-11-13-4-6-15(22)7-5-13)20(27)16-9-14(3-2-8-26)10-18(23)19(16)25/h4-7,9-10,12,26H,8,11H2,1H3,(H,24,28)
InChIKey
CGQDNRIQCJPDRF-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-ynyl)-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

398.08334 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09062 194.6
[M+Na]+ 421.07256 207.1
[M-H]- 397.07606 196.0
[M+NH4]+ 416.11716 204.2
[M+K]+ 437.04650 196.6
[M+H-H2O]+ 381.08060 179.9
[M+HCOO]- 443.08154 203.6
[M+CH3COO]- 457.09719 225.2
[M+Na-2H]- 419.05801 194.0
[M]+ 398.08279 191.5
[M]- 398.08389 191.5
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