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

13
Patents

181.04222 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04950 133.6
[M+Na]+ 204.03144 146.8
[M-H]- 180.03494 134.0
[M+NH4]+ 199.07604 152.0
[M+K]+ 220.00538 142.8
[M+H-H2O]+ 164.03948 126.4
[M+HCOO]- 226.04042 151.5
[M+CH3COO]- 240.05607 147.3
[M+Na-2H]- 202.01689 139.5
[M]+ 181.04167 137.1
[M]- 181.04277 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