CID 5271138

Chembl181436

Structural Information

Molecular Formula
C22H19F2N3OS
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C22H19F2N3OS/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
IVSFAYVOGHVSMI-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

411.1217 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12898 194.8
[M+Na]+ 434.11092 199.3
[M-H]- 410.11442 201.2
[M+NH4]+ 429.15552 204.2
[M+K]+ 450.08486 192.1
[M+H-H2O]+ 394.11896 183.2
[M+HCOO]- 456.11990 210.9
[M+CH3COO]- 470.13555 230.3
[M+Na-2H]- 432.09637 194.0
[M]+ 411.12115 191.4
[M]- 411.12225 191.4
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