CID 19980995

947723-95-7

Structural Information

Molecular Formula

C₄H₅N₃O₂

SMILES

C1=NNN=C1CC(=O)O

InChI

InChI=1S/C4H5N3O2/c8-4(9)1-3-2-5-7-6-3/h2H,1H2,(H,8,9)(H,5,6,7)

InChIKey

GHQLZTGXGWVGSI-UHFFFAOYSA-N

Compound name

2-(2H-triazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 261
Patents: 127.03818 Da
Monoisotopic Mass: -0.9
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]+	128.045456	123.1
[M+Na]+	150.027398	131.6
[M-H]-	126.030904	120.3
[M+NH4]+	145.072003	141.3
[M+K]+	166.001338	130.0
[M+H-H2O]+	110.035440	116.0
[M+HCOO]-	172.036381	142.7
[M+CH3COO]-	186.052031	163.4
[M+Na-2H]-	148.012846	129.1
[M]+	127.03763142	121.1
[M]-	127.03872858	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe