CID 3380

Flunitrazepam

Structural Information

Molecular Formula

C₁₆H₁₂FN₃O₃

SMILES

CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F

InChI

InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3

InChIKey

PPTYJKAXVCCBDU-UHFFFAOYSA-N

Compound name

5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2971
References: 20118
Patents: 313.08627 Da
Monoisotopic Mass: 2.1
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]+	314.09355	169.4
[M+Na]+	336.07549	177.3
[M-H]-	312.07899	175.1
[M+NH4]+	331.12009	181.0
[M+K]+	352.04943	173.7
[M+H-H2O]+	296.08353	164.1
[M+HCOO]-	358.08447	188.5
[M+CH3COO]-	372.10012	203.0
[M+Na-2H]-	334.06094	175.5
[M]+	313.08572	165.0
[M]-	313.08682	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe