CID 10749966

107479-55-0

Structural Information

Molecular Formula

C₉H₁₁ClN₂

SMILES

C1CNC2=C(CN1)C=CC(=C2)Cl

InChI

InChI=1S/C9H11ClN2/c10-8-2-1-7-6-11-3-4-12-9(7)5-8/h1-2,5,11-12H,3-4,6H2

InChIKey

PDJZJYRZZSOTMF-UHFFFAOYSA-N

Compound name

8-chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 182.06108 Da
Monoisotopic Mass: 1.7
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]+	183.06836	133.9
[M+Na]+	205.05030	141.0
[M-H]-	181.05380	133.5
[M+NH4]+	200.09490	150.7
[M+K]+	221.02424	139.3
[M+H-H2O]+	165.05834	127.3
[M+HCOO]-	227.05928	145.3
[M+CH3COO]-	241.07493	144.8
[M+Na-2H]-	203.03575	141.0
[M]+	182.06053	126.5
[M]-	182.06163	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe