CID 2887437

N-(2,2,2-trichloro-1-{[(2,6-dichloroanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C16H12Cl5N3OS
SMILES
C1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C16H12Cl5N3OS/c17-10-7-4-8-11(18)12(10)22-15(26)24-14(16(19,20)21)23-13(25)9-5-2-1-3-6-9/h1-8,14H,(H,23,25)(H2,22,24,26)
InChIKey
ZMUINSXRAXNMPB-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.91437 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.92165 196.0
[M+Na]+ 491.90359 200.5
[M-H]- 467.90709 197.6
[M+NH4]+ 486.94819 204.8
[M+K]+ 507.87753 194.4
[M+H-H2O]+ 451.91163 192.7
[M+HCOO]- 513.91257 188.6
[M+CH3COO]- 527.92822 230.6
[M+Na-2H]- 489.88904 193.4
[M]+ 468.91382 196.3
[M]- 468.91492 196.3
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.