CID 15955569

Schembl6816807

Structural Information

Molecular Formula
C22H20FN3OS2
SMILES
C1=CC=C(C=C1)SCCNC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C22H20FN3OS2/c23-20-9-5-4-8-19(20)21(27)25-16-10-12-17(13-11-16)26-22(28)24-14-15-29-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,25,27)(H2,24,26,28)
InChIKey
VXXFWBOJMFSSRR-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-(2-phenylsulfanylethylcarbamothioylamino)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

425.10318 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.11046 193.9
[M+Na]+ 448.09240 198.0
[M-H]- 424.09590 200.4
[M+NH4]+ 443.13700 203.0
[M+K]+ 464.06634 188.9
[M+H-H2O]+ 408.10044 183.4
[M+HCOO]- 470.10138 206.6
[M+CH3COO]- 484.11703 229.3
[M+Na-2H]- 446.07785 195.1
[M]+ 425.10263 192.5
[M]- 425.10373 192.5
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