CID 23139261

45964-27-0

Structural Information

Molecular Formula

C₅H₇N₃O₃

SMILES

C1=C(N=NN1CC(=O)O)CO

InChI

InChI=1S/C5H7N3O3/c9-3-4-1-8(7-6-4)2-5(10)11/h1,9H,2-3H2,(H,10,11)

InChIKey

CUCDGFYVAKSXCP-UHFFFAOYSA-N

Compound name

2-[4-(hydroxymethyl)triazol-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 157.04874 Da
Monoisotopic Mass: -1.5
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]+	158.056016	130.0
[M+Na]+	180.037958	138.9
[M-H]-	156.041464	127.4
[M+NH4]+	175.082563	147.2
[M+K]+	196.011898	137.5
[M+H-H2O]+	140.046000	122.8
[M+HCOO]-	202.046941	149.4
[M+CH3COO]-	216.062591	169.7
[M+Na-2H]-	178.023406	134.8
[M]+	157.04819142	130.2
[M]-	157.04928858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe