CID 70510543

Ethyl 3-(aminomethyl)-1h-pyrazole-5-carboxylate hydrochloride

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CCOC(=O)C1=NNC(=C1)CN

InChI

InChI=1S/C7H11N3O2/c1-2-12-7(11)6-3-5(4-8)9-10-6/h3H,2,4,8H2,1H3,(H,9,10)

InChIKey

IRPRCWIFFVOAGF-UHFFFAOYSA-N

Compound name

ethyl 5-(aminomethyl)-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 169.08513 Da
Monoisotopic Mass: -0.3
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]+	170.09241	135.7
[M+Na]+	192.07435	143.4
[M-H]-	168.07785	135.1
[M+NH4]+	187.11895	154.0
[M+K]+	208.04829	141.6
[M+H-H2O]+	152.08239	128.5
[M+HCOO]-	214.08333	157.5
[M+CH3COO]-	228.09898	176.8
[M+Na-2H]-	190.05980	139.4
[M]+	169.08458	134.7
[M]-	169.08568	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe