CID 97578

87866-19-1

Structural Information

Molecular Formula
C5H6N6S
SMILES
CSC1=NC2=NNN=C2C(=N1)N
InChI
InChI=1S/C5H6N6S/c1-12-5-7-3(6)2-4(8-5)10-11-9-2/h1H3,(H3,6,7,8,9,10,11)
InChIKey
WPLZVUBPBZYUIV-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

182.03746 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04474 134.2
[M+Na]+ 205.02668 147.5
[M-H]- 181.03018 132.1
[M+NH4]+ 200.07128 150.5
[M+K]+ 221.00062 142.6
[M+H-H2O]+ 165.03472 127.0
[M+HCOO]- 227.03566 149.6
[M+CH3COO]- 241.05131 146.9
[M+Na-2H]- 203.01213 140.0
[M]+ 182.03691 136.0
[M]- 182.03801 136.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe