CID 55873

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

Structural Information

Molecular Formula
C24H25N3S2
SMILES
CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C24H25N3S2/c1-3-26(4-2)24(28)29-17-23-25-21-11-7-8-12-22(21)27(23)16-18-13-14-19-9-5-6-10-20(19)15-18/h5-15H,3-4,16-17H2,1-2H3
InChIKey
TXPUGUBKRVUDRI-UHFFFAOYSA-N
Compound name
[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.149 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15628 198.5
[M+Na]+ 442.13822 207.6
[M-H]- 418.14172 205.2
[M+NH4]+ 437.18282 211.7
[M+K]+ 458.11216 199.6
[M+H-H2O]+ 402.14626 190.2
[M+HCOO]- 464.14720 209.3
[M+CH3COO]- 478.16285 207.7
[M+Na-2H]- 440.12367 199.0
[M]+ 419.14845 205.6
[M]- 419.14955 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.