CID 226458

Nsc16881

Structural Information

Molecular Formula
C14H12N4OS2
SMILES
C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S
InChI
InChI=1S/C14H12N4OS2/c20-13-15-11(9-5-2-1-3-6-9)17-14(21)16-12(18(13)17)10-7-4-8-19-10/h1-8,13-14,20-21H
InChIKey
HEROLBALBGCVHZ-UHFFFAOYSA-N
Compound name
7-(furan-2-yl)-3-phenyl-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

316.04526 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05254 167.7
[M+Na]+ 339.03448 182.4
[M-H]- 315.03798 176.9
[M+NH4]+ 334.07908 184.5
[M+K]+ 355.00842 179.0
[M+H-H2O]+ 299.04252 163.2
[M+HCOO]- 361.04346 180.0
[M+CH3COO]- 375.05911 180.9
[M+Na-2H]- 337.01993 163.7
[M]+ 316.04471 174.6
[M]- 316.04581 174.6
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.