CID 385801

Nsc677195

Structural Information

Molecular Formula
C9H8N6OS3
SMILES
CC1=CC(=O)N2C(=N1)SC(=N2)CSC3=NN=C(S3)N
InChI
InChI=1S/C9H8N6OS3/c1-4-2-6(16)15-8(11-4)18-5(14-15)3-17-9-13-12-7(10)19-9/h2H,3H2,1H3,(H2,10,12)
InChIKey
WPHGUISTWNATNM-UHFFFAOYSA-N
Compound name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.9922 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.99948 159.9
[M+Na]+ 334.98142 176.2
[M-H]- 310.98492 163.0
[M+NH4]+ 330.02602 174.6
[M+K]+ 350.95536 168.6
[M+H-H2O]+ 294.98946 155.4
[M+HCOO]- 356.99040 168.0
[M+CH3COO]- 371.00605 171.9
[M+Na-2H]- 332.96687 159.7
[M]+ 311.99165 165.8
[M]- 311.99275 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.