CID 139597950

Triazolyl-glycerine acid

Structural Information

Molecular Formula

C₅H₇N₃O₄

SMILES

C1=NN(C=N1)C(C(C(=O)O)O)O

InChI

InChI=1S/C5H7N3O4/c9-3(5(11)12)4(10)8-2-6-1-7-8/h1-4,9-10H,(H,11,12)

InChIKey

XZEBKWQVUCTTDV-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-3-(1,2,4-triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 173.04366 Da
Monoisotopic Mass: -1.7
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]+	174.050936	133.5
[M+Na]+	196.032878	140.3
[M-H]-	172.036384	129.4
[M+NH4]+	191.077483	148.8
[M+K]+	212.006818	139.7
[M+H-H2O]+	156.040920	126.3
[M+HCOO]-	218.041861	149.7
[M+CH3COO]-	232.057511	170.2
[M+Na-2H]-	194.018326	136.2
[M]+	173.04311142	131.6
[M]-	173.04420858	131.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.