CID 5272219

Chembl183530

Structural Information

Molecular Formula
C23H22FN3OS
SMILES
CC(C)(C1=CC=CC=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C23H22FN3OS/c1-23(2,16-8-4-3-5-9-16)27-22(29)26-18-14-12-17(13-15-18)25-21(28)19-10-6-7-11-20(19)24/h3-15H,1-2H3,(H,25,28)(H2,26,27,29)
InChIKey
UEGYOFFNGADXPX-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-(2-phenylpropan-2-ylcarbamothioylamino)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

407.14676 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15404 195.8
[M+Na]+ 430.13598 199.7
[M-H]- 406.13948 203.3
[M+NH4]+ 425.18058 205.4
[M+K]+ 446.10992 192.7
[M+H-H2O]+ 390.14402 185.3
[M+HCOO]- 452.14496 212.2
[M+CH3COO]- 466.16061 228.9
[M+Na-2H]- 428.12143 197.9
[M]+ 407.14621 193.4
[M]- 407.14731 193.4
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