CID 51643684

1609400-98-7

Structural Information

Molecular Formula

C₇H₁₁N₃

SMILES

C1CNCC2=CN=CN2C1

InChI

InChI=1S/C7H11N3/c1-2-8-4-7-5-9-6-10(7)3-1/h5-6,8H,1-4H2

InChIKey

ROBUFWGBHVMREY-UHFFFAOYSA-N

Compound name

6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 137.09529 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]+	138.10257	125.4
[M+Na]+	160.08451	131.4
[M-H]-	136.08801	125.4
[M+NH4]+	155.12911	143.6
[M+K]+	176.05845	131.9
[M+H-H2O]+	120.09255	116.9
[M+HCOO]-	182.09349	142.4
[M+CH3COO]-	196.10914	137.0
[M+Na-2H]-	158.06996	132.2
[M]+	137.09474	118.1
[M]-	137.09584	118.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe