CID 10511620

1955516-22-9

Structural Information

Molecular Formula

C₁₀H₁₂ClN

SMILES

C1CCNC2=C(C1)C=C(C=C2)Cl

InChI

InChI=1S/C10H12ClN/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7,12H,1-3,6H2

InChIKey

FMZMCEKXCHBLKI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 181.06583 Da
Monoisotopic Mass: 3.3
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]+	182.073106	133.3
[M+Na]+	204.055048	140.3
[M-H]-	180.058554	135.6
[M+NH4]+	199.099653	152.1
[M+K]+	220.028988	139.2
[M+H-H2O]+	164.063090	128.0
[M+HCOO]-	226.064031	147.1
[M+CH3COO]-	240.079681	145.2
[M+Na-2H]-	202.040496	140.4
[M]+	181.06528142	127.6
[M]-	181.06637858	127.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe