CID 16788303

1803592-42-8

Structural Information

Molecular Formula

C₁₀H₁₂N₄

SMILES

C1=CC(=CC(=C1)CN2C=NC=N2)CN

InChI

InChI=1S/C10H12N4/c11-5-9-2-1-3-10(4-9)6-14-8-12-7-13-14/h1-4,7-8H,5-6,11H2

InChIKey

DXPPQGUOVJOLCL-UHFFFAOYSA-N

Compound name

[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 188.1062 Da
Monoisotopic Mass: -0.2
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]+	189.113476	139.9
[M+Na]+	211.095418	148.3
[M-H]-	187.098924	142.4
[M+NH4]+	206.140023	156.7
[M+K]+	227.069358	144.7
[M+H-H2O]+	171.103460	130.6
[M+HCOO]-	233.104401	162.9
[M+CH3COO]-	247.120051	152.4
[M+Na-2H]-	209.080866	146.3
[M]+	188.10565142	138.6
[M]-	188.10674858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe