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

6
Patents

240.03171 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03899 149.0
[M+Na]+ 263.02093 162.4
[M-H]- 239.02443 147.8
[M+NH4]+ 258.06553 164.2
[M+K]+ 278.99487 157.6
[M+H-H2O]+ 223.02897 142.8
[M+HCOO]- 285.02991 162.6
[M+CH3COO]- 299.04556 185.8
[M+Na-2H]- 261.00638 151.1
[M]+ 240.03116 154.1
[M]- 240.03226 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