CID 4496

Nimetazepam

Structural Information

Molecular Formula

C₁₆H₁₃N₃O₃

SMILES

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

InChI

InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChIKey

GWUSZQUVEVMBPI-UHFFFAOYSA-N

Compound name

1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 41
References: 9359
Patents: 295.0957 Da
Monoisotopic Mass: 2.2
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]+	296.102976	168.2
[M+Na]+	318.084918	175.1
[M-H]-	294.088424	174.8
[M+NH4]+	313.129523	180.2
[M+K]+	334.058858	171.8
[M+H-H2O]+	278.092960	163.5
[M+HCOO]-	340.093901	188.2
[M+CH3COO]-	354.109551	199.4
[M+Na-2H]-	316.070366	175.2
[M]+	295.09515142	164.2
[M]-	295.09624858	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe