CID 138106382

2493296-82-3

Structural Information

Molecular Formula
C6H6ClN5S
SMILES
CN1C2=C(C(=NC(=N2)SC)Cl)N=N1
InChI
InChI=1S/C6H6ClN5S/c1-12-5-3(10-11-12)4(7)8-6(9-5)13-2/h1-2H3
InChIKey
OUONTXYQMNAAEJ-UHFFFAOYSA-N
Compound name
7-chloro-3-methyl-5-methylsulfanyltriazolo[4,5-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.00325 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.01053 140.2
[M+Na]+ 237.99247 155.6
[M-H]- 213.99597 139.8
[M+NH4]+ 233.03707 157.5
[M+K]+ 253.96641 150.6
[M+H-H2O]+ 198.00051 133.0
[M+HCOO]- 260.00145 151.4
[M+CH3COO]- 274.01710 153.7
[M+Na-2H]- 235.97792 144.7
[M]+ 215.00270 147.5
[M]- 215.00380 147.5
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.