CID 206698

28466-70-8

Structural Information

Molecular Formula

C₁₁H₁₃N₃

SMILES

CNC1=CN(N=C1)CC2=CC=CC=C2

InChI

InChI=1S/C11H13N3/c1-12-11-7-13-14(9-11)8-10-5-3-2-4-6-10/h2-7,9,12H,8H2,1H3

InChIKey

RVZQQDQTBRCNGN-UHFFFAOYSA-N

Compound name

1-benzyl-N-methylpyrazol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 187.11095 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]+	188.118226	139.6
[M+Na]+	210.100168	147.6
[M-H]-	186.103674	143.9
[M+NH4]+	205.144773	158.1
[M+K]+	226.074108	144.3
[M+H-H2O]+	170.108210	131.1
[M+HCOO]-	232.109151	164.3
[M+CH3COO]-	246.124801	152.8
[M+Na-2H]-	208.085616	146.6
[M]+	187.11040142	139.2
[M]-	187.11149858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe