CID 3849842

1-(3-nitrobenzenesulfonyl)piperazine

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₄S

SMILES

C1CN(CCN1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C10H13N3O4S/c14-13(15)9-2-1-3-10(8-9)18(16,17)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2

InChIKey

WTPICTPGGQCHOU-UHFFFAOYSA-N

Compound name

1-(3-nitrophenyl)sulfonylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 271.06268 Da
Monoisotopic Mass: 0.2
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]+	272.069956	155.2
[M+Na]+	294.051898	159.8
[M-H]-	270.055404	157.4
[M+NH4]+	289.096503	166.9
[M+K]+	310.025838	151.7
[M+H-H2O]+	254.059940	151.8
[M+HCOO]-	316.060881	167.7
[M+CH3COO]-	330.076531	182.7
[M+Na-2H]-	292.037346	161.7
[M]+	271.06213142	149.3
[M]-	271.06322858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe