CID 3088109

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

Structural Information

Molecular Formula
C13H10N4OS
SMILES
CCC1=NN2C(=O)C3=C(C4=CC=CC=C4N3)N=C2S1
InChI
InChI=1S/C13H10N4OS/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
ZEABYRLDCOYUKW-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-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.05753 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06481 158.2
[M+Na]+ 293.04675 174.4
[M-H]- 269.05025 160.9
[M+NH4]+ 288.09135 177.2
[M+K]+ 309.02069 167.7
[M+H-H2O]+ 253.05479 152.2
[M+HCOO]- 315.05573 174.5
[M+CH3COO]- 329.07138 171.6
[M+Na-2H]- 291.03220 162.8
[M]+ 270.05698 165.9
[M]- 270.05808 165.9
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.