CID 4419849

1158302-05-6

Structural Information

Molecular Formula

C₁₁H₁₃N₃

SMILES

CNCC1=CC=C(C=C1)N2C=CC=N2

InChI

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

InChIKey

SNGYKMODFWRKIL-UHFFFAOYSA-N

Compound name

N-methyl-1-(4-pyrazol-1-ylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 187.11095 Da
Monoisotopic Mass: 1.6
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]+	188.11823	139.6
[M+Na]+	210.10017	147.6
[M-H]-	186.10367	143.9
[M+NH4]+	205.14477	158.1
[M+K]+	226.07411	144.3
[M+H-H2O]+	170.10821	131.1
[M+HCOO]-	232.10915	164.3
[M+CH3COO]-	246.12480	152.8
[M+Na-2H]-	208.08562	146.6
[M]+	187.11040	139.2
[M]-	187.11150	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe