CID 3076968

Brn 4191857

Structural Information

Molecular Formula

C₁₃H₁₅N₅

SMILES

CC1=NN=C2N1C3=CC=CC=C3N=C(C2)N(C)C

InChI

InChI=1S/C13H15N5/c1-9-15-16-13-8-12(17(2)3)14-10-6-4-5-7-11(10)18(9)13/h4-7H,8H2,1-3H3

InChIKey

RLHSABHZOVIPNW-UHFFFAOYSA-N

Compound name

N,N,1-trimethyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 241.13275 Da
Monoisotopic Mass: 0.6
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]+	242.140026	154.4
[M+Na]+	264.121968	164.6
[M-H]-	240.125474	158.4
[M+NH4]+	259.166573	170.7
[M+K]+	280.095908	164.4
[M+H-H2O]+	224.130010	144.4
[M+HCOO]-	286.130951	174.0
[M+CH3COO]-	300.146601	166.5
[M+Na-2H]-	262.107416	161.1
[M]+	241.13220142	154.9
[M]-	241.13329858	154.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.