CID 162886

10-bromocarbamazepine

Structural Information

Molecular Formula

C₁₅H₁₁BrN₂O

SMILES

C1=CC=C2C(=C1)C=C(C3=CC=CC=C3N2C(=O)N)Br

InChI

InChI=1S/C15H11BrN2O/c16-12-9-10-5-1-3-7-13(10)18(15(17)19)14-8-4-2-6-11(12)14/h1-9H,(H2,17,19)

InChIKey

FGWUKVYDIGVLTD-UHFFFAOYSA-N

Compound name

5-bromobenzo[b][1]benzazepine-11-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 314.0055 Da
Monoisotopic Mass: 2.9
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]+	315.012776	161.1
[M+Na]+	336.994718	171.8
[M-H]-	312.998224	168.7
[M+NH4]+	332.039323	178.9
[M+K]+	352.968658	164.1
[M+H-H2O]+	297.002760	160.9
[M+HCOO]-	359.003701	179.0
[M+CH3COO]-	373.019351	174.2
[M+Na-2H]-	334.980166	168.7
[M]+	314.00495142	175.5
[M]-	314.00604858	175.5

Literature stripe

literature stripe

Patent stripe

patents stripe