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]+ 237.09822 151.4
[M+Na]+ 259.08016 163.6
[M-H]- 235.08366 149.6
[M+NH4]+ 254.12476 166.0
[M+K]+ 275.05410 159.1
[M+H-H2O]+ 219.08820 143.9
[M+HCOO]- 281.08914 169.3
[M+CH3COO]- 295.10479 188.0
[M+Na-2H]- 257.06561 155.4
[M]+ 236.09039 154.8
[M]- 236.09149 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.