CID 6497232

3-{2,5-dimethyl-7-oxo-3h,7h-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

Structural Information

Molecular Formula
C10H12N4O3
SMILES
CC1=C(C(=O)N2C(=N1)N=C(N2)C)CCC(=O)O
InChI
InChI=1S/C10H12N4O3/c1-5-7(3-4-8(15)16)9(17)14-10(11-5)12-6(2)13-14/h3-4H2,1-2H3,(H,15,16)(H,11,12,13)
InChIKey
LMFJKBXQEDYGOZ-UHFFFAOYSA-N
Compound name
3-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

236.09094 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.098216 151.4
[M+Na]+ 259.080158 163.6
[M-H]- 235.083664 149.6
[M+NH4]+ 254.124763 166.0
[M+K]+ 275.054098 159.1
[M+H-H2O]+ 219.088200 143.9
[M+HCOO]- 281.089141 169.3
[M+CH3COO]- 295.104791 188.0
[M+Na-2H]- 257.065606 155.4
[M]+ 236.09039142 154.8
[M]- 236.09148858 154.8
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

No patent data available for this compound.