CID 3066559

10h-(1)benzothieno(2,3-d)-1,3,4-thiadiazolo(3,2-a)pyrimidin-10-one, 2-(methylthio)-

Structural Information

Molecular Formula
C12H7N3OS3
SMILES
CSC1=NN2C(=O)C3=C(N=C2S1)SC4=CC=CC=C43
InChI
InChI=1S/C12H7N3OS3/c1-17-12-14-15-10(16)8-6-4-2-3-5-7(6)18-9(8)13-11(15)19-12/h2-5H,1H3
InChIKey
KEHPKMSBRCDRJX-UHFFFAOYSA-N
Compound name
13-methylsulfanyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13-hexaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.97513 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.98241 161.1
[M+Na]+ 327.96435 176.5
[M+NH4]+ 323.00895 171.3
[M+K]+ 343.93829 166.3
[M-H]- 303.96785 164.2
[M+Na-2H]- 325.94980 165.6
[M]+ 304.97458 165.8
[M]- 304.97568 165.8
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.