CID 3071555

Brn 4813890

Structural Information

Molecular Formula

C₁₆H₁₇N₅

SMILES

C=CCN(CC=C)C1=NC2=CC=CC=C2N3C=NN=C3C1

InChI

InChI=1S/C16H17N5/c1-3-9-20(10-4-2)15-11-16-19-17-12-21(16)14-8-6-5-7-13(14)18-15/h3-8,12H,1-2,9-11H2

InChIKey

ICCMZPZSSWUUFP-UHFFFAOYSA-N

Compound name

N,N-bis(prop-2-enyl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.1484 Da
Monoisotopic Mass: 1.5
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]+	280.155676	165.8
[M+Na]+	302.137618	174.3
[M-H]-	278.141124	168.9
[M+NH4]+	297.182223	180.0
[M+K]+	318.111558	172.3
[M+H-H2O]+	262.145660	155.0
[M+HCOO]-	324.146601	184.7
[M+CH3COO]-	338.162251	176.3
[M+Na-2H]-	300.123066	171.5
[M]+	279.14785142	165.4
[M]-	279.14894858	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.