CID 135760553

[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid, 1,5-dihydro-7-methyl-2-(methylthio)-5-oxo-

Structural Information

Molecular Formula
C8H8N4O3S
SMILES
CC1=C(C(=O)NC2=NC(=NN12)SC)C(=O)O
InChI
InChI=1S/C8H8N4O3S/c1-3-4(6(14)15)5(13)9-7-10-8(16-2)11-12(3)7/h1-2H3,(H,14,15)(H,9,10,11,13)
InChIKey
WGXFKPXBSSBWLU-UHFFFAOYSA-N
Compound name
7-methyl-2-methylsulfanyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

240.03171 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.038986 149.0
[M+Na]+ 263.020928 162.4
[M-H]- 239.024434 147.8
[M+NH4]+ 258.065533 164.2
[M+K]+ 278.994868 157.6
[M+H-H2O]+ 223.028970 142.8
[M+HCOO]- 285.029911 162.6
[M+CH3COO]- 299.045561 185.8
[M+Na-2H]- 261.006376 151.1
[M]+ 240.03116142 154.1
[M]- 240.03225858 154.1
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

patents stripe