CID 5272225

Chembl182060

Structural Information

Molecular Formula
C22H19ClFN3OS
SMILES
CC(C1=CC=C(C=C1)Cl)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C22H19ClFN3OS/c1-14(15-6-8-16(23)9-7-15)25-22(29)27-18-12-10-17(11-13-18)26-21(28)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H2,25,27,29)
InChIKey
SUWGJAQKGMMPAP-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

427.09213 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.09941 198.1
[M+Na]+ 450.08135 203.3
[M-H]- 426.08485 205.9
[M+NH4]+ 445.12595 208.0
[M+K]+ 466.05529 195.2
[M+H-H2O]+ 410.08939 188.6
[M+HCOO]- 472.09033 211.0
[M+CH3COO]- 486.10598 231.1
[M+Na-2H]- 448.06680 197.6
[M]+ 427.09158 198.4
[M]- 427.09268 198.4
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