CID 37763

37483-80-0

Structural Information

Molecular Formula

C₁₄H₁₆ClNO

SMILES

CN(CC#C)C1CCCOC2=C1C=CC(=C2)Cl

InChI

InChI=1S/C14H16ClNO/c1-3-8-16(2)13-5-4-9-17-14-10-11(15)6-7-12(13)14/h1,6-7,10,13H,4-5,8-9H2,2H3

InChIKey

ZQWCYPIZJFMIAP-UHFFFAOYSA-N

Compound name

8-chloro-N-methyl-N-prop-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.09204 Da
Monoisotopic Mass: 3.0
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]+	250.099316	151.3
[M+Na]+	272.081258	160.6
[M-H]-	248.084764	156.1
[M+NH4]+	267.125863	166.9
[M+K]+	288.055198	158.8
[M+H-H2O]+	232.089300	140.6
[M+HCOO]-	294.090241	162.6
[M+CH3COO]-	308.105891	161.9
[M+Na-2H]-	270.066706	155.6
[M]+	249.09149142	145.5
[M]-	249.09258858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.