CID 15955540

Schembl6819448

Structural Information

Molecular Formula
C21H17ClFN3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCC3=CC(=CC=C3)Cl)F
InChI
InChI=1S/C21H17ClFN3OS/c22-15-5-3-4-14(12-15)13-24-21(28)26-17-10-8-16(9-11-17)25-20(27)18-6-1-2-7-19(18)23/h1-12H,13H2,(H,25,27)(H2,24,26,28)
InChIKey
RAEFYYFFJDZYEY-UHFFFAOYSA-N
Compound name
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

413.07648 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08376 193.8
[M+Na]+ 436.06570 199.9
[M-H]- 412.06920 201.8
[M+NH4]+ 431.11030 204.4
[M+K]+ 452.03964 191.3
[M+H-H2O]+ 396.07374 184.3
[M+HCOO]- 458.07468 208.1
[M+CH3COO]- 472.09033 227.3
[M+Na-2H]- 434.05115 194.8
[M]+ 413.07593 194.3
[M]- 413.07703 194.3
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

patents stripe