CID 2830068

2-ph-n-(2,2,2-trichloro-1-(((4-ethoxyanilino)carbothioyl)amino)ethyl)acetamide

Structural Information

Molecular Formula
C19H20Cl3N3O2S
SMILES
CCOC1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C19H20Cl3N3O2S/c1-2-27-15-10-8-14(9-11-15)23-18(28)25-17(19(20,21)22)24-16(26)12-13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3,(H,24,26)(H2,23,25,28)
InChIKey
PZUINKUJNDVCSO-UHFFFAOYSA-N
Compound name
2-phenyl-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.03418 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.04146 200.4
[M+Na]+ 482.02340 204.3
[M-H]- 458.02690 204.9
[M+NH4]+ 477.06800 210.1
[M+K]+ 497.99734 197.3
[M+H-H2O]+ 442.03144 195.0
[M+HCOO]- 504.03238 202.9
[M+CH3COO]- 518.04803 230.9
[M+Na-2H]- 480.00885 200.3
[M]+ 459.03363 204.8
[M]- 459.03473 204.8
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.