CID 21862043

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

Structural Information

Molecular Formula
C19H17N3O2S2
SMILES
CCOC1=CC=CC=C1C2=NN3C(=O)C4=C(N=C3S2)SC5=C4CCCC5
InChI
InChI=1S/C19H17N3O2S2/c1-2-24-13-9-5-3-7-11(13)16-21-22-18(23)15-12-8-4-6-10-14(12)25-17(15)20-19(22)26-16/h3,5,7,9H,2,4,6,8,10H2,1H3
InChIKey
ICNCKRYDOOMRQP-UHFFFAOYSA-N
Compound name
13-(2-ethoxyphenyl)-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

0
References

0
Patents

383.07623 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08351 185.2
[M+Na]+ 406.06545 199.5
[M-H]- 382.06895 192.4
[M+NH4]+ 401.11005 201.6
[M+K]+ 422.03939 192.7
[M+H-H2O]+ 366.07349 179.6
[M+HCOO]- 428.07443 196.3
[M+CH3COO]- 442.09008 196.7
[M+Na-2H]- 404.05090 186.3
[M]+ 383.07568 194.1
[M]- 383.07678 194.1
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.