CID 3003866

Nsc174927

Structural Information

Molecular Formula
C16H12Cl2N4S2
SMILES
C1=CC(=CC=C1C2NC(=S)N3N2C(=S)NC3C4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C16H12Cl2N4S2/c17-11-5-1-9(2-6-11)13-19-15(23)22-14(20-16(24)21(13)22)10-3-7-12(18)8-4-10/h1-8,13-14H,(H,19,23)(H,20,24)
InChIKey
CDSHLCXOUSAOLQ-UHFFFAOYSA-N
Compound name
1,5-bis(4-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.98804 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.99532 187.3
[M+Na]+ 416.97726 199.8
[M-H]- 392.98076 190.9
[M+NH4]+ 412.02186 199.9
[M+K]+ 432.95120 189.8
[M+H-H2O]+ 376.98530 182.1
[M+HCOO]- 438.98624 182.9
[M+CH3COO]- 453.00189 195.8
[M+Na-2H]- 414.96271 180.2
[M]+ 393.98749 187.4
[M]- 393.98859 187.4
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.