CID 16205662

4-morpholinecarbodithioic acid, (1-((benzoylamino)methyl)-1h-benzimidazol-2-yl)methyl ester

Structural Information

Molecular Formula
C21H22N4O2S2
SMILES
C1COCCN1C(=S)SCC2=NC3=CC=CC=C3N2CNC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H22N4O2S2/c26-20(16-6-2-1-3-7-16)22-15-25-18-9-5-4-8-17(18)23-19(25)14-29-21(28)24-10-12-27-13-11-24/h1-9H,10-15H2,(H,22,26)
InChIKey
FFXDLDLAPKDAKA-UHFFFAOYSA-N
Compound name
[1-(benzamidomethyl)benzimidazol-2-yl]methyl morpholine-4-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.1184 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12568 195.1
[M+Na]+ 449.10762 201.7
[M-H]- 425.11112 201.6
[M+NH4]+ 444.15222 202.9
[M+K]+ 465.08156 195.5
[M+H-H2O]+ 409.11566 186.7
[M+HCOO]- 471.11660 202.0
[M+CH3COO]- 485.13225 202.8
[M+Na-2H]- 447.09307 194.9
[M]+ 426.11785 196.6
[M]- 426.11895 196.6
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.