CID 5272235

N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide

Structural Information

Molecular Formula
C23H18F2N4OS
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C#N
InChI
InChI=1S/C23H18F2N4OS/c1-14(15-6-8-17(24)9-7-15)27-23(31)28-18-10-11-21(16(12-18)13-26)29-22(30)19-4-2-3-5-20(19)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31)
InChIKey
PEOGCRADENDYID-UHFFFAOYSA-N
Compound name
N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

436.11694 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12422 212.8
[M+Na]+ 459.10616 219.9
[M-H]- 435.10966 217.3
[M+NH4]+ 454.15076 220.0
[M+K]+ 475.08010 211.6
[M+H-H2O]+ 419.11420 195.1
[M+HCOO]- 481.11514 224.7
[M+CH3COO]- 495.13079 242.1
[M+Na-2H]- 457.09161 209.4
[M]+ 436.11639 204.5
[M]- 436.11749 204.5
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

No patent data available for this compound.