CID 3001349

Nsc163586

Structural Information

Molecular Formula
C9H8N6S
SMILES
C1=CC=C(C=C1)C2=NNC3=NNC(=S)N3N2
InChI
InChI=1S/C9H8N6S/c16-9-13-12-8-11-10-7(14-15(8)9)6-4-2-1-3-5-6/h1-5H,(H,10,14)(H,11,12)(H,13,16)
InChIKey
OILUCOFPHZIGIV-UHFFFAOYSA-N
Compound name
6-phenyl-5,8-dihydro-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.05312 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.06040 149.7
[M+Na]+ 255.04234 161.2
[M-H]- 231.04584 146.6
[M+NH4]+ 250.08694 161.2
[M+K]+ 271.01628 152.9
[M+H-H2O]+ 215.05038 141.7
[M+HCOO]- 277.05132 158.2
[M+CH3COO]- 291.06697 159.4
[M+Na-2H]- 253.02779 153.4
[M]+ 232.05257 145.8
[M]- 232.05367 145.8
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.