CID 24835009

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

Structural Information

Molecular Formula
C12H7N3O2S2
SMILES
CSC1=NN2C(=O)C3=C(C4=CC=CC=C4O3)N=C2S1
InChI
InChI=1S/C12H7N3O2S2/c1-18-12-14-15-10(16)9-8(13-11(15)19-12)6-4-2-3-5-7(6)17-9/h2-5H,1H3
InChIKey
NLUOJBMOGKTLOY-UHFFFAOYSA-N
Compound name
13-methylsulfanyl-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

288.99796 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.00524 159.6
[M+Na]+ 311.98718 175.9
[M+NH4]+ 307.03178 169.2
[M+K]+ 327.96112 168.2
[M-H]- 287.99068 163.3
[M+Na-2H]- 309.97263 164.1
[M]+ 288.99741 164.2
[M]- 288.99851 164.2
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.