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

literature stripe

Patent stripe

patents stripe