CID 23431783

117528-64-0

Structural Information

Molecular Formula
C16H12ClFN2O3
SMILES
CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)Cl)C#N)C3CC3
InChI
InChI=1S/C16H12ClFN2O3/c1-2-23-16(22)11-7-20(8-3-4-8)14-9(15(11)21)5-12(18)13(17)10(14)6-19/h5,7-8H,2-4H2,1H3
InChIKey
QHCOZOGCDMVPMB-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

334.05206 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05934 167.3
[M+Na]+ 357.04128 186.3
[M-H]- 333.04478 173.9
[M+NH4]+ 352.08588 178.3
[M+K]+ 373.01522 175.3
[M+H-H2O]+ 317.04932 156.3
[M+HCOO]- 379.05026 181.6
[M+CH3COO]- 393.06591 221.2
[M+Na-2H]- 355.02673 170.4
[M]+ 334.05151 171.1
[M]- 334.05261 171.1
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