CID 5201964

N-(1-(2-(benzylthio)-1h-benzimidazol-1-yl)-2,2,2-trichloroethyl)propanamide

Structural Information

Molecular Formula
C19H18Cl3N3OS
SMILES
CCC(=O)NC(C(Cl)(Cl)Cl)N1C2=CC=CC=C2N=C1SCC3=CC=CC=C3
InChI
InChI=1S/C19H18Cl3N3OS/c1-2-16(26)24-17(19(20,21)22)25-15-11-7-6-10-14(15)23-18(25)27-12-13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,24,26)
InChIKey
DOVRFYQRWBBYEV-UHFFFAOYSA-N
Compound name
N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.02362 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.030896 198.1
[M+Na]+ 464.012838 206.8
[M-H]- 440.016344 201.9
[M+NH4]+ 459.057443 209.6
[M+K]+ 479.986778 199.3
[M+H-H2O]+ 424.020880 191.2
[M+HCOO]- 486.021821 198.1
[M+CH3COO]- 500.037471 206.1
[M+Na-2H]- 461.998286 198.1
[M]+ 441.02307142 205.6
[M]- 441.02416858 205.6
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.