CID 18757220

10-chloro carbamazepine

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O

SMILES

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

InChI

InChI=1S/C15H11ClN2O/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

HQXOFJNTUXHWMC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 270.056 Da
Monoisotopic Mass: 2.8
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]+	271.063276	156.7
[M+Na]+	293.045218	166.9
[M-H]-	269.048724	162.0
[M+NH4]+	288.089823	174.0
[M+K]+	309.019158	165.4
[M+H-H2O]+	253.053260	151.0
[M+HCOO]-	315.054201	173.0
[M+CH3COO]-	329.069851	168.9
[M+Na-2H]-	291.030666	163.6
[M]+	270.05545142	155.7
[M]-	270.05654858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe