CID 166774

3-hydroxybromazepam

Structural Information

Molecular Formula

C₁₄H₁₀BrN₃O₂

SMILES

C1=CC=NC(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Br)O

InChI

InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19)

InChIKey

URRUSNGCYBXNLO-UHFFFAOYSA-N

Compound name

7-bromo-3-hydroxy-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 7
Patents: 330.99564 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]+	332.002916	162.9
[M+Na]+	353.984858	173.9
[M-H]-	329.988364	168.3
[M+NH4]+	349.029463	175.8
[M+K]+	369.958798	165.6
[M+H-H2O]+	313.992900	160.7
[M+HCOO]-	375.993841	176.9
[M+CH3COO]-	390.009491	174.6
[M+Na-2H]-	351.970306	169.8
[M]+	330.99509142	176.0
[M]-	330.99618858	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe