CID 3088113

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

Structural Information

Molecular Formula
C19H14N4O2S
SMILES
CCOC1=CC=CC=C1C2=NN3C(=O)C4=C(C5=CC=CC=C5N4)N=C3S2
InChI
InChI=1S/C19H14N4O2S/c1-2-25-14-10-6-4-8-12(14)17-22-23-18(24)16-15(21-19(23)26-17)11-7-3-5-9-13(11)20-16/h3-10,20H,2H2,1H3
InChIKey
NCLUOOAEDVVKNG-UHFFFAOYSA-N
Compound name
13-(2-ethoxyphenyl)-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

362.08374 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09102 182.9
[M+Na]+ 385.07296 198.0
[M-H]- 361.07646 188.8
[M+NH4]+ 380.11756 197.6
[M+K]+ 401.04690 190.2
[M+H-H2O]+ 345.08100 175.4
[M+HCOO]- 407.08194 198.5
[M+CH3COO]- 421.09759 194.6
[M+Na-2H]- 383.05841 186.2
[M]+ 362.08319 191.6
[M]- 362.08429 191.6
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.