CID 156504374

Schembl23537025

Structural Information

Molecular Formula
C18H16ClF4N3O2
SMILES
CN(C1CCCC2=C1C(=CC(=O)N2)C(F)(F)F)C(=O)NC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C18H16ClF4N3O2/c1-26(17(28)24-9-5-6-12(20)11(19)7-9)14-4-2-3-13-16(14)10(18(21,22)23)8-15(27)25-13/h5-8,14H,2-4H2,1H3,(H,24,28)(H,25,27)
InChIKey
WCEFQDWNTYJJOD-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-oxo-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

417.08673 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.09401 191.2
[M+Na]+ 440.07595 199.7
[M-H]- 416.07945 192.2
[M+NH4]+ 435.12055 201.7
[M+K]+ 456.04989 192.8
[M+H-H2O]+ 400.08399 179.9
[M+HCOO]- 462.08493 200.1
[M+CH3COO]- 476.10058 228.3
[M+Na-2H]- 438.06140 191.6
[M]+ 417.08618 186.4
[M]- 417.08728 186.4
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

No patent data available for this compound.