CID 3088114

116989-27-6

Structural Information

Molecular Formula
C11H6N4S2
SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=S)N4C(=N3)SC=N4
InChI
InChI=1S/C11H6N4S2/c16-10-9-8(14-11-15(10)12-5-17-11)6-3-1-2-4-7(6)13-9/h1-5,13H
InChIKey
PNUOKUSRJJZAOC-UHFFFAOYSA-N
Compound name
14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0034 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.01068 149.5
[M+Na]+ 280.99262 167.2
[M-H]- 256.99612 152.3
[M+NH4]+ 276.03722 169.6
[M+K]+ 296.96656 159.9
[M+H-H2O]+ 241.00066 145.5
[M+HCOO]- 303.00160 161.7
[M+CH3COO]- 317.01725 163.4
[M+Na-2H]- 278.97807 154.2
[M]+ 258.00285 156.6
[M]- 258.00395 156.6
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.