CID 57474953

1228779-96-1

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₅S

SMILES

C1COCCC1CNC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)

InChIKey

HNQRHNYBVWICKB-UHFFFAOYSA-N

Compound name

3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 602
Patents: 315.0889 Da
Monoisotopic Mass: 1.4
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]+	316.09618	163.1
[M+Na]+	338.07812	171.8
[M+NH4]+	333.12272	168.9
[M+K]+	354.05206	169.4
[M-H]-	314.08162	168.0
[M+Na-2H]-	336.06357	167.6
[M]+	315.08835	165.7
[M]-	315.08945	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe