CID 3273476

5-(azepane-1-sulfonyl)-2-methoxyaniline

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₃S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)N

InChI

InChI=1S/C13H20N2O3S/c1-18-13-7-6-11(10-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3

InChIKey

XFSQZKURNBFQQB-UHFFFAOYSA-N

Compound name

5-(azepan-1-ylsulfonyl)-2-methoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 5
Patents: 284.11948 Da
Monoisotopic Mass: 2.2
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]+	285.12676	165.6
[M+Na]+	307.10870	173.4
[M+NH4]+	302.15330	171.5
[M+K]+	323.08264	168.3
[M-H]-	283.11220	167.4
[M+Na-2H]-	305.09415	170.2
[M]+	284.11893	167.4
[M]-	284.12003	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe