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: 613
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	164.5
[M+Na]+	338.07812	167.4
[M-H]-	314.08162	170.3
[M+NH4]+	333.12272	175.5
[M+K]+	354.05206	160.9
[M+H-H2O]+	298.08616	161.0
[M+HCOO]-	360.08710	180.8
[M+CH3COO]-	374.10275	198.8
[M+Na-2H]-	336.06357	171.1
[M]+	315.08835	160.1
[M]-	315.08945	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe