CID 329197

Nsc310360

Structural Information

Molecular Formula
C20H20Cl2N4S2
SMILES
CC1N=C(N2N1C(=NC2C)SCC3=CC=C(C=C3)Cl)SCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H20Cl2N4S2/c1-13-23-19(27-11-15-3-7-17(21)8-4-15)26-14(2)24-20(25(13)26)28-12-16-5-9-18(22)10-6-16/h3-10,13-14H,11-12H2,1-2H3
InChIKey
FLEBLCITXANYBG-UHFFFAOYSA-N
Compound name
3,7-bis[(4-chlorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.05066 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.05794 202.6
[M+Na]+ 473.03988 215.8
[M-H]- 449.04338 208.9
[M+NH4]+ 468.08448 214.8
[M+K]+ 489.01382 207.1
[M+H-H2O]+ 433.04792 195.5
[M+HCOO]- 495.04886 202.0
[M+CH3COO]- 509.06451 211.7
[M+Na-2H]- 471.02533 195.8
[M]+ 450.05011 210.8
[M]- 450.05121 210.8
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.