PubChemLite - 4-(piperonylideneamino)phenyl sulfone (C28H20N2O6S)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)C=NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N=CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C28H20N2O6S/c31-37(32,23-7-3-21(4-8-23)29-15-19-1-11-25-27(13-19)35-17-33-25)24-9-5-22(6-10-24)30-16-20-2-12-26-28(14-20)36-18-34-26/h1-16H,17-18H2

InChIKey

NNBUKWYBJLNMMF-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-N-[4-[4-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]sulfonylphenyl]methanimine

Related CIDs

2D Structure

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]+	513.11148	219.0
[M+Na]+	535.09342	227.3
[M-H]-	511.09692	238.7
[M+NH4]+	530.13802	226.1
[M+K]+	551.06736	227.6
[M+H-H2O]+	495.10146	212.8
[M+HCOO]-	557.10240	236.6
[M+CH3COO]-	571.11805	229.3
[M+Na-2H]-	533.07887	223.1
[M]+	512.10365	227.3
[M]-	512.10475	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.11148

219.0

[M+Na]+

535.09342

227.3

[M-H]-

511.09692

238.7

[M+NH4]+

530.13802

226.1

[M+K]+

551.06736

227.6

[M+H-H2O]+

495.10146

212.8

[M+HCOO]-

557.10240

236.6

[M+CH3COO]-

571.11805

229.3

[M+Na-2H]-

533.07887

223.1

[M]+

512.10365

227.3

[M]-

512.10475

227.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(piperonylideneamino)phenyl sulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe