CID 15955727

N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-fluoro-benzamide

Structural Information

Molecular Formula
C21H14ClF4N3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)C(F)(F)F)Cl)F
InChI
InChI=1S/C21H14ClF4N3OS/c22-17-11-14(9-10-16(17)21(24,25)26)29-20(31)28-13-7-5-12(6-8-13)27-19(30)15-3-1-2-4-18(15)23/h1-11H,(H,27,30)(H2,28,29,31)
InChIKey
QQIOCFBCHQLBTE-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

467.04822 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.05550 201.4
[M+Na]+ 490.03744 208.9
[M-H]- 466.04094 205.8
[M+NH4]+ 485.08204 210.0
[M+K]+ 506.01138 199.6
[M+H-H2O]+ 450.04548 189.6
[M+HCOO]- 512.04642 210.9
[M+CH3COO]- 526.06207 236.2
[M+Na-2H]- 488.02289 201.0
[M]+ 467.04767 198.8
[M]- 467.04877 198.8
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