CID 341582

84586-84-5

Structural Information

Molecular Formula
C16H11ClN4S3
SMILES
C1=CC=C2C(=C1)NC(=N2)SCN3C(=S)SC(=N3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H11ClN4S3/c17-11-7-5-10(6-8-11)14-20-21(16(22)24-14)9-23-15-18-12-3-1-2-4-13(12)19-15/h1-8H,9H2,(H,18,19)
InChIKey
KDTVVKXQKOXDCU-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.98343 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.99071 180.3
[M+Na]+ 412.97265 196.5
[M-H]- 388.97615 186.5
[M+NH4]+ 408.01725 193.8
[M+K]+ 428.94659 186.0
[M+H-H2O]+ 372.98069 175.9
[M+HCOO]- 434.98163 183.0
[M+CH3COO]- 448.99728 191.1
[M+Na-2H]- 410.95810 178.5
[M]+ 389.98288 186.2
[M]- 389.98398 186.2
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.