CID 3088115

1,3,4-thiadiazolo(3',2':1,2)pyrimido(5,4-b)indole-5(6h)-thione, 2-ethyl-

Structural Information

Molecular Formula
C13H10N4S2
SMILES
CCC1=NN2C(=S)C3=C(C4=CC=CC=C4N3)N=C2S1
InChI
InChI=1S/C13H10N4S2/c1-2-9-16-17-12(18)11-10(15-13(17)19-9)7-5-3-4-6-8(7)14-11/h3-6,14H,2H2,1H3
InChIKey
MPLTWYHQIPZIFP-UHFFFAOYSA-N
Compound name
13-ethyl-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

286.0347 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04198 159.0
[M+Na]+ 309.02392 176.3
[M-H]- 285.02742 161.6
[M+NH4]+ 304.06852 178.1
[M+K]+ 324.99786 168.6
[M+H-H2O]+ 269.03196 154.7
[M+HCOO]- 331.03290 170.3
[M+CH3COO]- 345.04855 172.2
[M+Na-2H]- 307.00937 162.0
[M]+ 286.03415 166.9
[M]- 286.03525 166.9
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.