CID 16724395

10h-(1)benzothieno(2,3-d)(1,3,4)thiadiazolo(3,2-a)pyrimidin-10-one, 6,7,8,9-tetrahydro-2-phenyl-

Structural Information

Molecular Formula
C17H13N3OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4N(C3=O)N=C(S4)C5=CC=CC=C5
InChI
InChI=1S/C17H13N3OS2/c21-16-13-11-8-4-5-9-12(11)22-15(13)18-17-20(16)19-14(23-17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey
ZWEIAEUPLZREAO-UHFFFAOYSA-N
Compound name
13-phenyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.05002 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.05730 172.7
[M+Na]+ 362.03924 187.8
[M-H]- 338.04274 180.1
[M+NH4]+ 357.08384 190.9
[M+K]+ 378.01318 180.8
[M+H-H2O]+ 322.04728 167.4
[M+HCOO]- 384.04822 184.5
[M+CH3COO]- 398.06387 185.2
[M+Na-2H]- 360.02469 175.1
[M]+ 339.04947 179.4
[M]- 339.05057 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.