CID 3068052

5h-benzo(g)-1,3,4-thiadiazolo(2,3-b)quinazolin-5-one, 2-(2-ethoxyphenyl)-

Structural Information

Molecular Formula
C21H15N3O2S
SMILES
CCOC1=CC=CC=C1C2=NN3C(=O)C4=CC5=CC=CC=C5C=C4N=C3S2
InChI
InChI=1S/C21H15N3O2S/c1-2-26-18-10-6-5-9-15(18)19-23-24-20(25)16-11-13-7-3-4-8-14(13)12-17(16)22-21(24)27-19/h3-12H,2H2,1H3
InChIKey
NJMWCBFXVSYNQT-UHFFFAOYSA-N
Compound name
14-(2-ethoxyphenyl)-13-thia-11,15,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,14-heptaen-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0885 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.09578 185.7
[M+Na]+ 396.07772 205.7
[M+NH4]+ 391.12232 195.2
[M+K]+ 412.05166 195.0
[M-H]- 372.08122 191.5
[M+Na-2H]- 394.06317 195.2
[M]+ 373.08795 191.2
[M]- 373.08905 191.2
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.