CID 56841884

30843-83-5

Structural Information

Molecular Formula
C22H24N6S3
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)CCCSCCCC3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C22H24N6S3/c29-21-25-23-19(27(21)17-9-3-1-4-10-17)13-7-15-31-16-8-14-20-24-26-22(30)28(20)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,25,29)(H,26,30)
InChIKey
RFBFWVSTNUOTMX-UHFFFAOYSA-N
Compound name
4-phenyl-3-[3-[3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propylsulfanyl]propyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.12247 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.129746 198.2
[M+Na]+ 491.111688 211.5
[M-H]- 467.115194 202.3
[M+NH4]+ 486.156293 203.6
[M+K]+ 507.085628 198.1
[M+H-H2O]+ 451.119730 191.8
[M+HCOO]- 513.120671 201.8
[M+CH3COO]- 527.136321 205.7
[M+Na-2H]- 489.097136 193.3
[M]+ 468.12192142 200.9
[M]- 468.12301858 200.9
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.