CID 117216587

2095409-51-9

Structural Information

Molecular Formula

C₆H₉N₃O₂

SMILES

CN1C(=C(C=N1)CN)C(=O)O

InChI

InChI=1S/C6H9N3O2/c1-9-5(6(10)11)4(2-7)3-8-9/h3H,2,7H2,1H3,(H,10,11)

InChIKey

IWLORRRVOLGIJY-UHFFFAOYSA-N

Compound name

4-(aminomethyl)-2-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 155.06947 Da
Monoisotopic Mass: -3.3
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]+	156.07675	130.8
[M+Na]+	178.05869	139.9
[M-H]-	154.06219	130.8
[M+NH4]+	173.10329	150.0
[M+K]+	194.03263	138.3
[M+H-H2O]+	138.06673	124.2
[M+HCOO]-	200.06767	153.0
[M+CH3COO]-	214.08332	175.7
[M+Na-2H]-	176.04414	134.4
[M]+	155.06892	129.9
[M]-	155.07002	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe