CID 3088111

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

Structural Information

Molecular Formula
C13H10N4OS2
SMILES
CCSC1=NN2C(=O)C3=C(C4=CC=CC=C4N3)N=C2S1
InChI
InChI=1S/C13H10N4OS2/c1-2-19-13-16-17-11(18)10-9(15-12(17)20-13)7-5-3-4-6-8(7)14-10/h3-6,14H,2H2,1H3
InChIKey
WBYMQIINYSZIJD-UHFFFAOYSA-N
Compound name
13-ethylsulfanyl-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

302.0296 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.03688 162.3
[M+Na]+ 325.01882 179.2
[M-H]- 301.02232 164.9
[M+NH4]+ 320.06342 180.7
[M+K]+ 340.99276 172.1
[M+H-H2O]+ 285.02686 158.0
[M+HCOO]- 347.02780 173.8
[M+CH3COO]- 361.04345 175.2
[M+Na-2H]- 323.00427 165.6
[M]+ 302.02905 171.5
[M]- 302.03015 171.5
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.