CID 16785201

1185297-13-5

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

CC(C(=O)O)N1C=NC=N1

InChI

InChI=1S/C5H7N3O2/c1-4(5(9)10)8-3-6-2-7-8/h2-4H,1H3,(H,9,10)

InChIKey

ZRELDOABWMTCKN-UHFFFAOYSA-N

Compound name

2-(1,2,4-triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 141.05383 Da
Monoisotopic Mass: 0.1
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]+	142.06111	126.9
[M+Na]+	164.04305	135.2
[M-H]-	140.04655	125.5
[M+NH4]+	159.08765	145.2
[M+K]+	180.01699	134.8
[M+H-H2O]+	124.05109	119.6
[M+HCOO]-	186.05203	146.7
[M+CH3COO]-	200.06768	169.9
[M+Na-2H]-	162.02850	131.8
[M]+	141.05328	126.6
[M]-	141.05438	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe