CID 3003761

Nsc40021

Structural Information

Molecular Formula
C4H4N4S3
SMILES
CSC1=NN=C2N1NC(=S)S2
InChI
InChI=1S/C4H4N4S3/c1-10-2-5-6-3-8(2)7-4(9)11-3/h1H3,(H,7,9)
InChIKey
FKDHLSMUZFSXBC-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.95981 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.96709 133.4
[M+Na]+ 226.94903 149.4
[M-H]- 202.95253 133.4
[M+NH4]+ 221.99363 153.2
[M+K]+ 242.92297 143.5
[M+H-H2O]+ 186.95707 129.9
[M+HCOO]- 248.95801 140.4
[M+CH3COO]- 262.97366 146.8
[M+Na-2H]- 224.93448 133.2
[M]+ 203.95926 137.3
[M]- 203.96036 137.3
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.