CID 16637165

1-(4-methoxybenzenesulfonyl)-1,4-diazepane hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃S

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCCNCC2

InChI

InChI=1S/C12H18N2O3S/c1-17-11-3-5-12(6-4-11)18(15,16)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3

InChIKey

AVROALWVWITGTM-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)sulfonyl-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 270.10382 Da
Monoisotopic Mass: 0.7
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]+	271.111096	159.8
[M+Na]+	293.093038	163.4
[M-H]-	269.096544	162.7
[M+NH4]+	288.137643	171.6
[M+K]+	309.066978	164.7
[M+H-H2O]+	253.101080	151.7
[M+HCOO]-	315.102021	170.3
[M+CH3COO]-	329.117671	191.0
[M+Na-2H]-	291.078486	161.9
[M]+	270.10327142	154.7
[M]-	270.10436858	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe