CID 9955070

Schembl6811224

Structural Information

Molecular Formula
C24H18FN5OS
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C#N
InChI
InChI=1S/C24H18FN5OS/c1-15(17-8-6-16(13-26)7-9-17)28-24(32)29-19-10-11-22(18(12-19)14-27)30-23(31)20-4-2-3-5-21(20)25/h2-12,15H,1H3,(H,30,31)(H2,28,29,32)
InChIKey
CEJMZFBWDXVPHV-UHFFFAOYSA-N
Compound name
N-[2-cyano-4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

443.1216 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12888 221.2
[M+Na]+ 466.11082 228.7
[M-H]- 442.11432 225.2
[M+NH4]+ 461.15542 225.9
[M+K]+ 482.08476 221.3
[M+H-H2O]+ 426.11886 202.8
[M+HCOO]- 488.11980 227.7
[M+CH3COO]- 502.13545 249.7
[M+Na-2H]- 464.09627 216.0
[M]+ 443.12105 210.9
[M]- 443.12215 210.9
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