CID 770702

428830-45-9

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₄S

SMILES

CCCS(=O)(=O)N1CCN(CC1)CC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-15(8-10-16)12-13-3-5-14(6-4-13)17(18)19/h3-6H,2,7-12H2,1H3

InChIKey

UWWULTFASUQHHK-UHFFFAOYSA-N

Compound name

1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 327.12527 Da
Monoisotopic Mass: 1.5
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]+	328.132546	173.5
[M+Na]+	350.114488	177.7
[M-H]-	326.117994	176.8
[M+NH4]+	345.159093	184.0
[M+K]+	366.088428	169.6
[M+H-H2O]+	310.122530	169.3
[M+HCOO]-	372.123471	186.1
[M+CH3COO]-	386.139121	198.6
[M+Na-2H]-	348.099936	177.9
[M]+	327.12472142	171.2
[M]-	327.12581858	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe