CID 39869590

209540-02-3

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂

SMILES

CCOC(=O)C1=C(N(N=C1)C2=CC=CC(=C2)N)C

InChI

InChI=1S/C13H15N3O2/c1-3-18-13(17)12-8-15-16(9(12)2)11-6-4-5-10(14)7-11/h4-8H,3,14H2,1-2H3

InChIKey

UTFMLGYOBKJDTI-UHFFFAOYSA-N

Compound name

ethyl 1-(3-aminophenyl)-5-methylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.11642 Da
Monoisotopic Mass: 1.8
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]+	246.123696	155.5
[M+Na]+	268.105638	164.3
[M-H]-	244.109144	159.9
[M+NH4]+	263.150243	171.7
[M+K]+	284.079578	161.1
[M+H-H2O]+	228.113680	147.1
[M+HCOO]-	290.114621	178.4
[M+CH3COO]-	304.130271	195.4
[M+Na-2H]-	266.091086	157.6
[M]+	245.11587142	156.9
[M]-	245.11696858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.