CID 16767760

1235441-22-1

Structural Information

Molecular Formula

C₈H₁₂N₆

SMILES

CC1=NC2=NC=NN2C(=C1)NCCN

InChI

InChI=1S/C8H12N6/c1-6-4-7(10-3-2-9)14-8(13-6)11-5-12-14/h4-5,10H,2-3,9H2,1H3

InChIKey

DROUECPSPOUPDI-UHFFFAOYSA-N

Compound name

N'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 192.11235 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]+	193.119626	139.8
[M+Na]+	215.101568	150.4
[M-H]-	191.105074	139.7
[M+NH4]+	210.146173	156.6
[M+K]+	231.075508	146.7
[M+H-H2O]+	175.109610	131.0
[M+HCOO]-	237.110551	163.1
[M+CH3COO]-	251.126201	152.5
[M+Na-2H]-	213.087016	148.7
[M]+	192.11180142	141.0
[M]-	192.11289858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe