CID 16788586

Benzenamine, 2-((hexahydro-1h-azepin-1-yl)sulfonyl)-

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂S

SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC=C2N

InChI

InChI=1S/C12H18N2O2S/c13-11-7-3-4-8-12(11)17(15,16)14-9-5-1-2-6-10-14/h3-4,7-8H,1-2,5-6,9-10,13H2

InChIKey

RYTQBQASVSDMBJ-UHFFFAOYSA-N

Compound name

2-(azepan-1-ylsulfonyl)aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 254.1089 Da
Monoisotopic Mass: 2.1
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]+	255.116176	156.7
[M+Na]+	277.098118	159.9
[M-H]-	253.101624	161.7
[M+NH4]+	272.142723	170.6
[M+K]+	293.072058	161.4
[M+H-H2O]+	237.106160	149.3
[M+HCOO]-	299.107101	170.0
[M+CH3COO]-	313.122751	192.9
[M+Na-2H]-	275.083566	158.6
[M]+	254.10835142	149.9
[M]-	254.10944858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe