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]+	174.05094	133.5
[M+Na]+	196.03288	140.3
[M-H]-	172.03638	129.4
[M+NH4]+	191.07748	148.8
[M+K]+	212.00682	139.7
[M+H-H2O]+	156.04092	126.3
[M+HCOO]-	218.04186	149.7
[M+CH3COO]-	232.05751	170.2
[M+Na-2H]-	194.01833	136.2
[M]+	173.04311	131.6
[M]-	173.04421	131.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.