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: 2
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]+	167.097896	129.4
[M+Na]+	189.079838	135.2
[M-H]-	165.083344	128.3
[M+NH4]+	184.124443	145.9
[M+K]+	205.053778	134.7
[M+H-H2O]+	149.087880	122.1
[M+HCOO]-	211.088821	144.2
[M+CH3COO]-	225.104471	140.2
[M+Na-2H]-	187.065286	136.6
[M]+	166.09007142	119.4
[M]-	166.09116858	119.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe