CID 369673

Nsc641693

Structural Information

Molecular Formula
C15H10Cl2N4S
SMILES
C1=CC=C(C=C1)C2NN3C(=NN=C3S2)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C15H10Cl2N4S/c16-10-6-7-11(12(17)8-10)13-18-19-15-21(13)20-14(22-15)9-4-2-1-3-5-9/h1-8,14,20H
InChIKey
AQNYHCYKFKRVDB-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.00034 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00762 176.2
[M+Na]+ 370.98956 188.9
[M-H]- 346.99306 181.1
[M+NH4]+ 366.03416 190.2
[M+K]+ 386.96350 180.7
[M+H-H2O]+ 330.99760 167.8
[M+HCOO]- 392.99854 180.3
[M+CH3COO]- 407.01419 186.5
[M+Na-2H]- 368.97501 174.1
[M]+ 347.99979 179.5
[M]- 348.00089 179.5
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.