CID 3066555

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

Structural Information

Molecular Formula
C12H7N3OS3
SMILES
CSC1=NN2C(=O)C3=C(C4=CC=CC=C4S3)N=C2S1
InChI
InChI=1S/C12H7N3OS3/c1-17-12-14-15-10(16)9-8(13-11(15)19-12)6-4-2-3-5-7(6)18-9/h2-5H,1H3
InChIKey
RLRWRRFCXDUANC-UHFFFAOYSA-N
Compound name
13-methylsulfanyl-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

304.97513 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.98241 160.3
[M+Na]+ 327.96435 178.4
[M-H]- 303.96785 165.0
[M+NH4]+ 323.00895 180.6
[M+K]+ 343.93829 171.4
[M+H-H2O]+ 287.97239 157.7
[M+HCOO]- 349.97333 169.5
[M+CH3COO]- 363.98898 173.9
[M+Na-2H]- 325.94980 164.0
[M]+ 304.97458 170.3
[M]- 304.97568 170.3
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.