CID 2061233

109097-77-0

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₂S

SMILES

C1CCC(=NCC1)NS(=O)(=O)C2=CC=C(C=C2)N

InChI

InChI=1S/C12H17N3O2S/c13-10-5-7-11(8-6-10)18(16,17)15-12-4-2-1-3-9-14-12/h5-8H,1-4,9,13H2,(H,14,15)

InChIKey

VUZMDIDJVPWRSO-UHFFFAOYSA-N

Compound name

4-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 267.10416 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]+	268.111436	160.3
[M+Na]+	290.093378	163.8
[M-H]-	266.096884	165.6
[M+NH4]+	285.137983	173.5
[M+K]+	306.067318	165.3
[M+H-H2O]+	250.101420	152.3
[M+HCOO]-	312.102361	175.9
[M+CH3COO]-	326.118011	196.7
[M+Na-2H]-	288.078826	163.7
[M]+	267.10361142	154.1
[M]-	267.10470858	154.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.