CID 9890116

Schembl6815070

Structural Information

Molecular Formula
C23H18ClFN4OS
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C23H18ClFN4OS/c1-14(16-8-6-15(13-26)7-9-16)27-23(31)28-17-10-11-21(19(24)12-17)29-22(30)18-4-2-3-5-20(18)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31)
InChIKey
LUDBGGVMLWRTCP-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

452.0874 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.09468 217.3
[M+Na]+ 475.07662 225.4
[M-H]- 451.08012 223.2
[M+NH4]+ 470.12122 225.1
[M+K]+ 491.05056 216.1
[M+H-H2O]+ 435.08466 201.6
[M+HCOO]- 497.08560 226.4
[M+CH3COO]- 511.10125 242.8
[M+Na-2H]- 473.06207 214.2
[M]+ 452.08685 212.5
[M]- 452.08795 212.5
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