CID 113402

[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid, 7-hydroxy-5-methyl-, methyl ester

Structural Information

Molecular Formula
C8H8N4O3
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)C(=O)OC
InChI
InChI=1S/C8H8N4O3/c1-4-3-5(13)12-8(9-4)10-6(11-12)7(14)15-2/h3H,1-2H3,(H,9,10,11)
InChIKey
DTIPYFGDNUVQTF-UHFFFAOYSA-N
Compound name
methyl 5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

208.05965 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06693 141.5
[M+Na]+ 231.04887 154.2
[M-H]- 207.05237 141.0
[M+NH4]+ 226.09347 157.7
[M+K]+ 247.02281 151.0
[M+H-H2O]+ 191.05691 133.8
[M+HCOO]- 253.05785 161.6
[M+CH3COO]- 267.07350 182.5
[M+Na-2H]- 229.03432 147.7
[M]+ 208.05910 145.5
[M]- 208.06020 145.5
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