CID 15955676

Schembl6815483

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=C3)F
InChI
InChI=1S/C22H19F2N3OS/c1-14(15-5-7-17(23)8-6-15)25-22(29)27-20-11-9-19(10-12-20)26-21(28)16-3-2-4-18(24)13-16/h2-14H,1H3,(H,26,28)(H2,25,27,29)
InChIKey
KLIRZBPSXYYRIN-UHFFFAOYSA-N
Compound name
3-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
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

No literature data available for this compound.

Patent stripe

patents stripe