CID 59488900

916888-15-8

Structural Information

Molecular Formula

C₁₁H₁₄N₄O

SMILES

COC1=CC=C(C=C1)CN2C=C(N=N2)CN

InChI

InChI=1S/C11H14N4O/c1-16-11-4-2-9(3-5-11)7-15-8-10(6-12)13-14-15/h2-5,8H,6-7,12H2,1H3

InChIKey

LWNSMHCNLZQLPC-UHFFFAOYSA-N

Compound name

[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 218.11676 Da
Monoisotopic Mass: 0.1
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]+	219.124036	147.8
[M+Na]+	241.105978	156.6
[M-H]-	217.109484	150.6
[M+NH4]+	236.150583	163.6
[M+K]+	257.079918	153.2
[M+H-H2O]+	201.114020	138.5
[M+HCOO]-	263.114961	170.7
[M+CH3COO]-	277.130611	189.6
[M+Na-2H]-	239.091426	152.9
[M]+	218.11621142	148.7
[M]-	218.11730858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe