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]+ 363.091016 182.9
[M+Na]+ 385.072958 198.0
[M-H]- 361.076464 188.8
[M+NH4]+ 380.117563 197.6
[M+K]+ 401.046898 190.2
[M+H-H2O]+ 345.081000 175.4
[M+HCOO]- 407.081941 198.5
[M+CH3COO]- 421.097591 194.6
[M+Na-2H]- 383.058406 186.2
[M]+ 362.08319142 191.6
[M]- 362.08428858 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.