CID 112997

63059-40-5

Structural Information

Molecular Formula
C8H8N4O3S
SMILES
CC1=C(C(=O)N2C(=N1)N=C(N2)SC)C(=O)O
InChI
InChI=1S/C8H8N4O3S/c1-3-4(6(14)15)5(13)12-7(9-3)10-8(11-12)16-2/h1-2H3,(H,14,15)(H,9,10,11)
InChIKey
VGBJZRYZAVXOPN-UHFFFAOYSA-N
Compound name
5-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

240.03171 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03899 152.0
[M+Na]+ 263.02093 164.2
[M+NH4]+ 258.06553 157.2
[M+K]+ 278.99487 160.3
[M-H]- 239.02443 149.8
[M+Na-2H]- 261.00638 154.4
[M]+ 240.03116 153.2
[M]- 240.03226 153.2
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