CID 5056899

4-f-n-(2,2,2-trichloro-1-(((4-nitroanilino)carbothioyl)amino)ethyl)benzamide

Structural Information

Molecular Formula
C16H12Cl3FN4O3S
SMILES
C1=CC(=CC=C1C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])F
InChI
InChI=1S/C16H12Cl3FN4O3S/c17-16(18,19)14(22-13(25)9-1-3-10(20)4-2-9)23-15(28)21-11-5-7-12(8-6-11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28)
InChIKey
XCTUYFMRMNVWCM-UHFFFAOYSA-N
Compound name
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.968 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.97528 193.8
[M+Na]+ 486.95722 196.4
[M-H]- 462.96072 196.6
[M+NH4]+ 482.00182 201.7
[M+K]+ 502.93116 186.4
[M+H-H2O]+ 446.96526 192.5
[M+HCOO]- 508.96620 196.6
[M+CH3COO]- 522.98185 224.5
[M+Na-2H]- 484.94267 195.6
[M]+ 463.96745 193.5
[M]- 463.96855 193.5
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.