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]+ 442.03090 198.1
[M+Na]+ 464.01284 206.8
[M-H]- 440.01634 201.9
[M+NH4]+ 459.05744 209.6
[M+K]+ 479.98678 199.3
[M+H-H2O]+ 424.02088 191.2
[M+HCOO]- 486.02182 198.1
[M+CH3COO]- 500.03747 206.1
[M+Na-2H]- 461.99829 198.1
[M]+ 441.02307 205.6
[M]- 441.02417 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.