CID 15955703

Schembl6816080

Structural Information

Molecular Formula
C22H20ClFN4OS
SMILES
CN(C)C1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C22H20ClFN4OS/c1-28(2)20-12-11-16(13-18(20)23)27-22(30)26-15-9-7-14(8-10-15)25-21(29)17-5-3-4-6-19(17)24/h3-13H,1-2H3,(H,25,29)(H2,26,27,30)
InChIKey
CJNKFSAGCDPJLF-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(dimethylamino)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

442.10303 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11031 203.2
[M+Na]+ 465.09225 208.8
[M-H]- 441.09575 212.6
[M+NH4]+ 460.13685 213.1
[M+K]+ 481.06619 201.7
[M+H-H2O]+ 425.10029 193.1
[M+HCOO]- 487.10123 218.4
[M+CH3COO]- 501.11688 239.8
[M+Na-2H]- 463.07770 203.0
[M]+ 442.10248 205.0
[M]- 442.10358 205.0
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.