CID 53399140

1368886-88-7

Structural Information

Molecular Formula

C₁₀H₁₂N₄

SMILES

CN1C=NN=C1CC2=CC(=CC=C2)N

InChI

InChI=1S/C10H12N4/c1-14-7-12-13-10(14)6-8-3-2-4-9(11)5-8/h2-5,7H,6,11H2,1H3

InChIKey

ZVMINLWYOWAPTB-UHFFFAOYSA-N

Compound name

3-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.1062 Da
Monoisotopic Mass: 0.7
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	140.5
[M+Na]+	211.095418	149.9
[M-H]-	187.098924	143.4
[M+NH4]+	206.140023	157.6
[M+K]+	227.069358	146.2
[M+H-H2O]+	171.103460	131.6
[M+HCOO]-	233.104401	163.5
[M+CH3COO]-	247.120051	153.4
[M+Na-2H]-	209.080866	146.1
[M]+	188.10565142	139.6
[M]-	188.10674858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe