CID 332759

Nsc331919

Structural Information

Molecular Formula
C20H18Cl2F2N4S2
SMILES
CC1N=C(N2N1C(=NC2C)SCC3=C(C=CC=C3Cl)F)SCC4=C(C=CC=C4Cl)F
InChI
InChI=1S/C20H18Cl2F2N4S2/c1-11-25-19(29-9-13-15(21)5-3-7-17(13)23)28-12(2)26-20(27(11)28)30-10-14-16(22)6-4-8-18(14)24/h3-8,11-12H,9-10H2,1-2H3
InChIKey
CBQTZFKNNLDPPN-UHFFFAOYSA-N
Compound name
3,7-bis[(2-chloro-6-fluorophenyl)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

3
References

0
Patents

486.0318 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.03908 205.8
[M+Na]+ 509.02102 220.4
[M-H]- 485.02452 210.1
[M+NH4]+ 504.06562 216.9
[M+K]+ 524.99496 210.7
[M+H-H2O]+ 469.02906 197.5
[M+HCOO]- 531.03000 203.2
[M+CH3COO]- 545.04565 214.4
[M+Na-2H]- 507.00647 197.0
[M]+ 486.03125 213.4
[M]- 486.03235 213.4
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.