CID 9868162

Schembl6811686

Structural Information

Molecular Formula
C22H18ClF2N3OS
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C22H18ClF2N3OS/c1-13(14-6-8-15(24)9-7-14)26-22(30)27-16-10-11-20(18(23)12-16)28-21(29)17-4-2-3-5-19(17)25/h2-13H,1H3,(H,28,29)(H2,26,27,30)
InChIKey
MXCWBWVHMUGQAA-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

445.0827 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08998 200.8
[M+Na]+ 468.07192 206.9
[M-H]- 444.07542 207.5
[M+NH4]+ 463.11652 210.1
[M+K]+ 484.04586 198.4
[M+H-H2O]+ 428.07996 190.4
[M+HCOO]- 490.08090 212.5
[M+CH3COO]- 504.09655 235.0
[M+Na-2H]- 466.05737 199.0
[M]+ 445.08215 200.5
[M]- 445.08325 200.5
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