CID 3066553

5h-benzothieno(3,2-d)(1,3,4)thiadiazolo(3,2-a)pyrimidin-5-one, 2-methyl-

Structural Information

Molecular Formula
C12H7N3OS2
SMILES
CC1=NN2C(=O)C3=C(C4=CC=CC=C4S3)N=C2S1
InChI
InChI=1S/C12H7N3OS2/c1-6-14-15-11(16)10-9(13-12(15)17-6)7-4-2-3-5-8(7)18-10/h2-5H,1H3
InChIKey
OXUFCACUBJBFEZ-UHFFFAOYSA-N
Compound name
13-methyl-8,14-dithia-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

273.00305 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.01033 155.1
[M+Na]+ 295.99227 172.9
[M-H]- 271.99577 160.5
[M+NH4]+ 291.03687 176.6
[M+K]+ 311.96621 166.9
[M+H-H2O]+ 256.00031 151.1
[M+HCOO]- 318.00125 169.6
[M+CH3COO]- 332.01690 169.8
[M+Na-2H]- 293.97772 159.3
[M]+ 273.00250 165.3
[M]- 273.00360 165.3
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.