CID 17954204

23166-82-7

Structural Information

Molecular Formula

C₁₀H₁₂ClN

SMILES

C1CNCCC2=C1C=CC(=C2)Cl

InChI

InChI=1S/C10H12ClN/c11-10-2-1-8-3-5-12-6-4-9(8)7-10/h1-2,7,12H,3-6H2

InChIKey

ZJIUEDYXZUIMNV-UHFFFAOYSA-N

Compound name

7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 87
Patents: 181.06583 Da
Monoisotopic Mass: 2.4
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]+	182.07311	133.3
[M+Na]+	204.05505	140.3
[M-H]-	180.05855	135.6
[M+NH4]+	199.09965	152.1
[M+K]+	220.02899	139.2
[M+H-H2O]+	164.06309	128.0
[M+HCOO]-	226.06403	147.1
[M+CH3COO]-	240.07968	145.2
[M+Na-2H]-	202.04050	140.4
[M]+	181.06528	127.6
[M]-	181.06638	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe