CID 5072748

4-fluoro-n-(2,2,2-trichloro-1-((4-morpholinylcarbothioyl)amino)ethyl)benzamide

Structural Information

Molecular Formula
C14H15Cl3FN3O2S
SMILES
C1COCCN1C(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H15Cl3FN3O2S/c15-14(16,17)12(20-13(24)21-5-7-23-8-6-21)19-11(22)9-1-3-10(18)4-2-9/h1-4,12H,5-8H2,(H,19,22)(H,20,24)
InChIKey
JCZPIUNAAXSFIO-UHFFFAOYSA-N
Compound name
4-fluoro-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.99347 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.00075 184.2
[M+Na]+ 435.98269 188.0
[M-H]- 411.98619 186.5
[M+NH4]+ 431.02729 193.2
[M+K]+ 451.95663 183.1
[M+H-H2O]+ 395.99073 177.9
[M+HCOO]- 457.99167 180.0
[M+CH3COO]- 472.00732 218.3
[M+Na-2H]- 433.96814 183.4
[M]+ 412.99292 183.1
[M]- 412.99402 183.1
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.