CID 335401

Mls003171035

Structural Information

Molecular Formula
C6H7N5S
SMILES
CSC1=NC2=CC=NN2C(=N1)N
InChI
InChI=1S/C6H7N5S/c1-12-6-9-4-2-3-8-11(4)5(7)10-6/h2-3H,1H3,(H2,7,9,10)
InChIKey
YMCJUUUSDWYSOI-UHFFFAOYSA-N
Compound name
2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

181.04222 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.049496 133.6
[M+Na]+ 204.031438 146.8
[M-H]- 180.034944 134.0
[M+NH4]+ 199.076043 152.0
[M+K]+ 220.005378 142.8
[M+H-H2O]+ 164.039480 126.4
[M+HCOO]- 226.040421 151.5
[M+CH3COO]- 240.056071 147.3
[M+Na-2H]- 202.016886 139.5
[M]+ 181.04167142 137.1
[M]- 181.04276858 137.1
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