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]+	164.11823	133.2
[M+Na]+	186.10017	138.2
[M-H]-	162.10367	132.9
[M+NH4]+	181.14477	149.2
[M+K]+	202.07411	138.0
[M+H-H2O]+	146.10821	126.2
[M+HCOO]-	208.10915	149.2
[M+CH3COO]-	222.12480	143.6
[M+Na-2H]-	184.08562	140.1
[M]+	163.11040	122.6
[M]-	163.11150	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe