CID 57708873

2287310-09-0

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CCOC(=O)CCC1=NC=NN1

InChI

InChI=1S/C7H11N3O2/c1-2-12-7(11)4-3-6-8-5-9-10-6/h5H,2-4H2,1H3,(H,8,9,10)

InChIKey

KERPZGQNKCMLIP-UHFFFAOYSA-N

Compound name

ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 169.08513 Da
Monoisotopic Mass: 0.5
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]+	170.09241	136.8
[M+Na]+	192.07435	146.5
[M+NH4]+	187.11895	142.5
[M+K]+	208.04829	144.0
[M-H]-	168.07785	134.6
[M+Na-2H]-	190.05980	140.6
[M]+	169.08458	137.1
[M]-	169.08568	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe