CID 15955559

Schembl6815743

Structural Information

Molecular Formula
C21H16F3N3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCC3=CC(=CC(=C3)F)F)F
InChI
InChI=1S/C21H16F3N3OS/c22-14-9-13(10-15(23)11-14)12-25-21(29)27-17-7-5-16(6-8-17)26-20(28)18-3-1-2-4-19(18)24/h1-11H,12H2,(H,26,28)(H2,25,27,29)
InChIKey
GRBFDRJZBPMTJV-UHFFFAOYSA-N
Compound name
N-[4-[(3,5-difluorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

415.09662 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10390 193.3
[M+Na]+ 438.08584 199.6
[M-H]- 414.08934 198.8
[M+NH4]+ 433.13044 202.9
[M+K]+ 454.05978 191.4
[M+H-H2O]+ 398.09388 180.9
[M+HCOO]- 460.09482 209.6
[M+CH3COO]- 474.11047 230.4
[M+Na-2H]- 436.07129 192.7
[M]+ 415.09607 189.5
[M]- 415.09717 189.5
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