CID 5272240

Chembl182924

Structural Information

Molecular Formula
C22H18ClF2N3OS
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C22H18ClF2N3OS/c1-13(14-6-8-15(24)9-7-14)26-22(30)28-20-11-10-16(12-18(20)23)27-21(29)17-4-2-3-5-19(17)25/h2-13H,1H3,(H,27,29)(H2,26,28,30)
InChIKey
VMNABOPPDUIRHF-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

445.0827 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08998 200.8
[M+Na]+ 468.07192 206.9
[M-H]- 444.07542 207.5
[M+NH4]+ 463.11652 210.1
[M+K]+ 484.04586 198.4
[M+H-H2O]+ 428.07996 190.4
[M+HCOO]- 490.08090 212.5
[M+CH3COO]- 504.09655 235.0
[M+Na-2H]- 466.05737 199.0
[M]+ 445.08215 200.5
[M]- 445.08325 200.5
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