CID 146677319

Dtxsid001021445

Structural Information

Molecular Formula
C10H13N5O2
SMILES
CCC1=NC2=NC=NN2C(=C1CCC(=O)O)N
InChI
InChI=1S/C10H13N5O2/c1-2-7-6(3-4-8(16)17)9(11)15-10(14-7)12-5-13-15/h5H,2-4,11H2,1H3,(H,16,17)
InChIKey
CUHDQSTVPYOOSZ-UHFFFAOYSA-N
Compound name
3-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

235.10692 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11420 152.3
[M+Na]+ 258.09614 163.0
[M-H]- 234.09964 151.0
[M+NH4]+ 253.14074 166.9
[M+K]+ 274.07008 159.1
[M+H-H2O]+ 218.10418 143.9
[M+HCOO]- 280.10512 171.8
[M+CH3COO]- 294.12077 192.1
[M+Na-2H]- 256.08159 157.1
[M]+ 235.10637 154.8
[M]- 235.10747 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.