CID 135121331

2421146-53-2

Structural Information

Molecular Formula

C₁₃H₁₉N₅O₂

SMILES

CCC1=NC2=NC=NN2C(=C1CCCCCC(=O)O)N

InChI

InChI=1S/C13H19N5O2/c1-2-10-9(6-4-3-5-7-11(19)20)12(14)18-13(17-10)15-8-16-18/h8H,2-7,14H2,1H3,(H,19,20)

InChIKey

XWEXJCLUDJVJQP-UHFFFAOYSA-N

Compound name

6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.15387 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.161146	165.6
[M+Na]+	300.143088	174.9
[M-H]-	276.146594	163.7
[M+NH4]+	295.187693	178.4
[M+K]+	316.117028	170.3
[M+H-H2O]+	260.151130	156.6
[M+HCOO]-	322.152071	184.1
[M+CH3COO]-	336.167721	201.0
[M+Na-2H]-	298.128536	168.9
[M]+	277.15332142	169.0
[M]-	277.15441858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.