CID 13599897

Brn 5648259

Structural Information

Molecular Formula
C21H15N3O2S2
SMILES
CCOC1=CC=CC=C1C2=NN3C(=O)C4=C(N=C3S2)SC(=C4)C5=CC=CC=C5
InChI
InChI=1S/C21H15N3O2S2/c1-2-26-16-11-7-6-10-14(16)19-23-24-20(25)15-12-17(13-8-4-3-5-9-13)27-18(15)22-21(24)28-19/h3-12H,2H2,1H3
InChIKey
ZQBIDYGGTYFKTA-UHFFFAOYSA-N
Compound name
11-(2-ethoxyphenyl)-5-phenyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.06058 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06786 193.0
[M+Na]+ 428.04980 208.7
[M-H]- 404.05330 203.4
[M+NH4]+ 423.09440 207.5
[M+K]+ 444.02374 200.8
[M+H-H2O]+ 388.05784 186.5
[M+HCOO]- 450.05878 207.7
[M+CH3COO]- 464.07443 205.0
[M+Na-2H]- 426.03525 194.0
[M]+ 405.06003 203.5
[M]- 405.06113 203.5
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.