CID 5272220

Chembl185481

Structural Information

Molecular Formula
C23H21F2N3OS
SMILES
CCC(C1=CC=C(C=C1)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C23H21F2N3OS/c1-2-21(15-7-9-16(24)10-8-15)28-23(30)27-18-13-11-17(12-14-18)26-22(29)19-5-3-4-6-20(19)25/h3-14,21H,2H2,1H3,(H,26,29)(H2,27,28,30)
InChIKey
BHIIVWVVZCOJKU-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

425.13733 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14461 199.0
[M+Na]+ 448.12655 203.1
[M-H]- 424.13005 205.2
[M+NH4]+ 443.17115 207.8
[M+K]+ 464.10049 195.7
[M+H-H2O]+ 408.13459 187.2
[M+HCOO]- 470.13553 214.8
[M+CH3COO]- 484.15118 233.2
[M+Na-2H]- 446.11200 197.8
[M]+ 425.13678 195.9
[M]- 425.13788 195.9
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