CID 16769902

616879-04-0

Structural Information

Molecular Formula

C₁₃H₁₇N₃

SMILES

CC1=CC(=NN1C2=CC=C(C=C2)CCN)C

InChI

InChI=1S/C13H17N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7-8,14H2,1-2H3

InChIKey

LBJNLRDAEIHAJO-UHFFFAOYSA-N

Compound name

2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 215.14224 Da
Monoisotopic Mass: 2.0
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]+	216.14952	149.7
[M+Na]+	238.13146	158.8
[M-H]-	214.13496	154.0
[M+NH4]+	233.17606	167.5
[M+K]+	254.10540	154.5
[M+H-H2O]+	198.13950	141.5
[M+HCOO]-	260.14044	173.1
[M+CH3COO]-	274.15609	191.9
[M+Na-2H]-	236.11691	153.0
[M]+	215.14169	149.8
[M]-	215.14279	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe