CID 25419041

886366-79-6

Structural Information

Molecular Formula

C₉H₁₃N₃

SMILES

C1CNC2=C(CN1)C=C(C=C2)N

InChI

InChI=1S/C9H13N3/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6,10H2

InChIKey

GIRWLCALFPKOHC-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 163.11095 Da
Monoisotopic Mass: 0.4
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]+	164.118226	133.2
[M+Na]+	186.100168	138.2
[M-H]-	162.103674	132.9
[M+NH4]+	181.144773	149.2
[M+K]+	202.074108	138.0
[M+H-H2O]+	146.108210	126.2
[M+HCOO]-	208.109151	149.2
[M+CH3COO]-	222.124801	143.6
[M+Na-2H]-	184.085616	140.1
[M]+	163.11040142	122.6
[M]-	163.11149858	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe