CID 46941623

1035454-21-7

Structural Information

Molecular Formula

C₁₂H₁₄N₄

SMILES

C1CN2C(=NN=C2CC3=CC=CC=C3)CN1

InChI

InChI=1S/C12H14N4/c1-2-4-10(5-3-1)8-11-14-15-12-9-13-6-7-16(11)12/h1-5,13H,6-9H2

InChIKey

UIEIJYMITLIXQW-UHFFFAOYSA-N

Compound name

3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.12184 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]+	215.12912	148.7
[M+Na]+	237.11106	156.1
[M-H]-	213.11456	148.9
[M+NH4]+	232.15566	163.5
[M+K]+	253.08500	150.8
[M+H-H2O]+	197.11910	138.6
[M+HCOO]-	259.12004	164.5
[M+CH3COO]-	273.13569	159.1
[M+Na-2H]-	235.09651	154.5
[M]+	214.12129	144.3
[M]-	214.12239	144.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.