CID 400094

Brn 1120851

Structural Information

Molecular Formula

C₁₂H₁₄N₄

SMILES

CC1CC2=NN=C(N2C3=CC=CC=C3N1)C

InChI

InChI=1S/C12H14N4/c1-8-7-12-15-14-9(2)16(12)11-6-4-3-5-10(11)13-8/h3-6,8,13H,7H2,1-2H3

InChIKey

KUAUCGLQGPDGEF-UHFFFAOYSA-N

Compound name

1,5-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 214.12184 Da
Monoisotopic Mass: 2.0
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]+	215.129116	148.2
[M+Na]+	237.111058	158.0
[M-H]-	213.114564	149.2
[M+NH4]+	232.155663	164.4
[M+K]+	253.084998	155.9
[M+H-H2O]+	197.119100	139.1
[M+HCOO]-	259.120041	163.9
[M+CH3COO]-	273.135691	159.5
[M+Na-2H]-	235.096506	153.9
[M]+	214.12129142	144.7
[M]-	214.12238858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe