CID 584230

15562-30-8

Structural Information

Molecular Formula

C₆H₆N₄

SMILES

CC1=NC2=NC=NN2C=C1

InChI

InChI=1S/C6H6N4/c1-5-2-3-10-6(9-5)7-4-8-10/h2-4H,1H3

InChIKey

DOHPJVZVZNYFRH-UHFFFAOYSA-N

Compound name

5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 134.05925 Da
Monoisotopic Mass: 0.5
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]+	135.06653	123.5
[M+Na]+	157.04847	135.9
[M-H]-	133.05197	123.6
[M+NH4]+	152.09307	143.2
[M+K]+	173.02241	133.2
[M+H-H2O]+	117.05651	115.4
[M+HCOO]-	179.05745	145.9
[M+CH3COO]-	193.07310	138.0
[M+Na-2H]-	155.03392	133.9
[M]+	134.05870	125.8
[M]-	134.05980	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe