CID 3088110

1,3,4-thiadiazolo(3',2':1,2)pyrimido(5,4-b)indol-5(6h)-one, 2-(methylthio)-

Structural Information

Molecular Formula
C12H8N4OS2
SMILES
CSC1=NN2C(=O)C3=C(C4=CC=CC=C4N3)N=C2S1
InChI
InChI=1S/C12H8N4OS2/c1-18-12-15-16-10(17)9-8(14-11(16)19-12)6-4-2-3-5-7(6)13-9/h2-5,13H,1H3
InChIKey
APAQBCICYZCBEF-UHFFFAOYSA-N
Compound name
13-methylsulfanyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.01395 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02123 158.2
[M+Na]+ 311.00317 175.6
[M-H]- 287.00667 161.0
[M+NH4]+ 306.04777 177.1
[M+K]+ 326.97711 168.6
[M+H-H2O]+ 271.01121 154.1
[M+HCOO]- 333.01215 170.0
[M+CH3COO]- 347.02780 171.5
[M+Na-2H]- 308.98862 162.0
[M]+ 288.01340 167.1
[M]- 288.01450 167.1
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.