CID 24835006

5h-benzofuro(3,2-d)-1,3,4-thiadiazolo(3,2-a)pyrimidin-5-one, 2-(2-ethoxyphenyl)-

Structural Information

Molecular Formula
C19H13N3O3S
SMILES
CCOC1=CC=CC=C1C2=NN3C(=O)C4=C(C5=CC=CC=C5O4)N=C3S2
InChI
InChI=1S/C19H13N3O3S/c1-2-24-13-9-5-4-8-12(13)17-21-22-18(23)16-15(20-19(22)26-17)11-7-3-6-10-14(11)25-16/h3-10H,2H2,1H3
InChIKey
SHJCKAHNADCNDP-UHFFFAOYSA-N
Compound name
13-(2-ethoxyphenyl)-8-oxa-14-thia-11,12,16-triazatetracyclo[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

363.06775 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07503 182.0
[M+Na]+ 386.05697 197.6
[M-H]- 362.06047 191.1
[M+NH4]+ 381.10157 197.3
[M+K]+ 402.03091 192.6
[M+H-H2O]+ 346.06501 175.0
[M+HCOO]- 408.06595 199.8
[M+CH3COO]- 422.08160 195.0
[M+Na-2H]- 384.04242 185.9
[M]+ 363.06720 193.7
[M]- 363.06830 193.7
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.