CID 20649096

1955507-13-7

Structural Information

Molecular Formula

C₄H₅N₃O₂

SMILES

CC1=NC(=NN1)C(=O)O

InChI

InChI=1S/C4H5N3O2/c1-2-5-3(4(8)9)7-6-2/h1H3,(H,8,9)(H,5,6,7)

InChIKey

QMTMACYGCXTDJL-UHFFFAOYSA-N

Compound name

5-methyl-1H-1,2,4-triazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 164
Patents: 127.03818 Da
Monoisotopic Mass: 0.2
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]+	128.04546	123.8
[M+Na]+	150.02740	134.0
[M+NH4]+	145.07200	129.7
[M+K]+	166.00134	132.7
[M-H]-	126.03090	121.3
[M+Na-2H]-	148.01285	127.6
[M]+	127.03763	124.0
[M]-	127.03873	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe