CID 25418469

886366-21-8

Structural Information

Molecular Formula

C₉H₁₁FN₂

SMILES

C1CNC2=C(CN1)C=C(C=C2)F

InChI

InChI=1S/C9H11FN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2

InChIKey

NNXGSKKLUSOLHT-UHFFFAOYSA-N

Compound name

7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.09062 Da
Monoisotopic Mass: 1.1
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]+	167.09790	129.4
[M+Na]+	189.07984	135.2
[M-H]-	165.08334	128.3
[M+NH4]+	184.12444	145.9
[M+K]+	205.05378	134.7
[M+H-H2O]+	149.08788	122.1
[M+HCOO]-	211.08882	144.2
[M+CH3COO]-	225.10447	140.2
[M+Na-2H]-	187.06529	136.6
[M]+	166.09007	119.4
[M]-	166.09117	119.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe