CID 15955504

N-{4-[3-(4-chloro-4-ethylsulfanyl-phenyl)-thioureido]-phenyl}-2-fluoro-benzamide

Structural Information

Molecular Formula
C22H21ClFN3OS2
SMILES
CCSC1(CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C22H21ClFN3OS2/c1-2-30-22(23)13-11-17(12-14-22)27-21(29)26-16-9-7-15(8-10-16)25-20(28)18-5-3-4-6-19(18)24/h3-13H,2,14H2,1H3,(H,25,28)(H2,26,27,29)
InChIKey
JAMSOIRHELKBDO-UHFFFAOYSA-N
Compound name
N-[4-[(4-chloro-4-ethylsulfanylcyclohexa-1,5-dien-1-yl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.07986 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08714 199.2
[M+Na]+ 484.06908 204.4
[M-H]- 460.07258 205.8
[M+NH4]+ 479.11368 209.9
[M+K]+ 500.04302 195.0
[M+H-H2O]+ 444.07712 190.8
[M+HCOO]- 506.07806 206.2
[M+CH3COO]- 520.09371 206.3
[M+Na-2H]- 482.05453 200.3
[M]+ 461.07931 199.8
[M]- 461.08041 199.8
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

No patent data available for this compound.