CID 15955557

Schembl6816652

Structural Information

Molecular Formula
C22H20FN3OS
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C22H20FN3OS/c23-20-9-5-4-8-19(20)21(27)25-17-10-12-18(13-11-17)26-22(28)24-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,25,27)(H2,24,26,28)
InChIKey
NEAXFBDKRUMUKN-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-(2-phenylethylcarbamothioylamino)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

393.1311 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13838 191.1
[M+Na]+ 416.12032 195.1
[M-H]- 392.12382 198.5
[M+NH4]+ 411.16492 201.1
[M+K]+ 432.09426 187.6
[M+H-H2O]+ 376.12836 180.2
[M+HCOO]- 438.12930 209.4
[M+CH3COO]- 452.14495 225.6
[M+Na-2H]- 414.10577 192.7
[M]+ 393.13055 188.8
[M]- 393.13165 188.8
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