CID 55872

Carbamodithioic acid, diethyl-, (1-((benzoylamino)methyl)-1h-benzimidazol-2-yl)methyl ester

Structural Information

Molecular Formula
C21H24N4OS2
SMILES
CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CNC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H24N4OS2/c1-3-24(4-2)21(27)28-14-19-23-17-12-8-9-13-18(17)25(19)15-22-20(26)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3,(H,22,26)
InChIKey
NCPMCSZWXVTXQT-UHFFFAOYSA-N
Compound name
[1-(benzamidomethyl)benzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.13916 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14644 196.3
[M+Na]+ 435.12838 203.2
[M-H]- 411.13188 202.2
[M+NH4]+ 430.17298 208.1
[M+K]+ 451.10232 196.5
[M+H-H2O]+ 395.13642 187.7
[M+HCOO]- 457.13736 208.4
[M+CH3COO]- 471.15301 228.2
[M+Na-2H]- 433.11383 196.1
[M]+ 412.13861 202.5
[M]- 412.13971 202.5
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.