CID 3635297

4-fluoro-n-(2,2,2-trichloro-1-{[(2-iodoanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C16H12Cl3FIN3OS
SMILES
C1=CC=C(C(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)F)I
InChI
InChI=1S/C16H12Cl3FIN3OS/c17-16(18,19)14(23-13(25)9-5-7-10(20)8-6-9)24-15(26)22-12-4-2-1-3-11(12)21/h1-8,14H,(H,23,25)(H2,22,24,26)
InChIKey
JXKJJLUSCIKPSG-UHFFFAOYSA-N
Compound name
4-fluoro-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.8795 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.88678 201.7
[M+Na]+ 567.86872 200.8
[M-H]- 543.87222 198.6
[M+NH4]+ 562.91332 208.0
[M+K]+ 583.84266 198.9
[M+H-H2O]+ 527.87676 192.4
[M+HCOO]- 589.87770 199.7
[M+CH3COO]- 603.89335 232.3
[M+Na-2H]- 565.85417 189.9
[M]+ 544.87895 200.5
[M]- 544.88005 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

No patent data available for this compound.