CID 226460

39722-54-8

Structural Information

Molecular Formula
C16H14N4S2
SMILES
C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CC=C4)S)S
InChI
InChI=1S/C16H14N4S2/c21-15-17-13(11-7-3-1-4-8-11)19-16(22)18-14(20(15)19)12-9-5-2-6-10-12/h1-10,15-16,21-22H
InChIKey
QABJPBWDVZHRSP-UHFFFAOYSA-N
Compound name
3,7-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.06598 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07326 171.6
[M+Na]+ 349.05520 185.1
[M-H]- 325.05870 178.9
[M+NH4]+ 344.09980 187.0
[M+K]+ 365.02914 178.3
[M+H-H2O]+ 309.06324 164.8
[M+HCOO]- 371.06418 182.4
[M+CH3COO]- 385.07983 183.4
[M+Na-2H]- 347.04065 169.3
[M]+ 326.06543 175.9
[M]- 326.06653 175.9
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.