CID 5272217

N-[4-(benzylcarbamothioylamino)phenyl]-2-fluoro-benzamide

Structural Information

Molecular Formula
C21H18FN3OS
SMILES
C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C21H18FN3OS/c22-19-9-5-4-8-18(19)20(26)24-16-10-12-17(13-11-16)25-21(27)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,24,26)(H2,23,25,27)
InChIKey
CREVGCYXCRCFJW-UHFFFAOYSA-N
Compound name
N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

379.11545 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12273 186.9
[M+Na]+ 402.10467 191.4
[M-H]- 378.10817 194.5
[M+NH4]+ 397.14927 197.5
[M+K]+ 418.07861 184.1
[M+H-H2O]+ 362.11271 176.2
[M+HCOO]- 424.11365 205.5
[M+CH3COO]- 438.12930 222.7
[M+Na-2H]- 400.09012 189.0
[M]+ 379.11490 184.3
[M]- 379.11600 184.3
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

No patent data available for this compound.