PubChemLite - 1-benzyl-3,5-bis(3-hydroxy-4-nitrobenzylidene)piperidin-4-one (C26H21N3O7)

Structural Information

Molecular Formula

SMILES

C\1N(C/C(=C\C2=CC(=C(C=C2)[N+](=O)[O-])O)/C(=O)/C1=C/C3=CC(=C(C=C3)[N+](=O)[O-])O)CC4=CC=CC=C4

InChI

InChI=1S/C26H21N3O7/c30-24-12-18(6-8-22(24)28(33)34)10-20-15-27(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-23(29(35)36)25(31)13-19/h1-13,30-31H,14-16H2/b20-10+,21-11+

InChIKey

VPRGKHBKTYJULQ-CLVAPQHMSA-N

Compound name

(3E,5E)-1-benzyl-3,5-bis[(3-hydroxy-4-nitrophenyl)methylidene]piperidin-4-one

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]+	488.14522	217.2
[M+Na]+	510.12716	217.7
[M-H]-	486.13066	224.7
[M+NH4]+	505.17176	218.1
[M+K]+	526.10110	203.0
[M+H-H2O]+	470.13520	213.2
[M+HCOO]-	532.13614	232.5
[M+CH3COO]-	546.15179	222.7
[M+Na-2H]-	508.11261	219.2
[M]+	487.13739	208.9
[M]-	487.13849	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.14522

217.2

[M+Na]+

510.12716

217.7

[M-H]-

486.13066

224.7

[M+NH4]+

505.17176

218.1

[M+K]+

526.10110

203.0

[M+H-H2O]+

470.13520

213.2

[M+HCOO]-

532.13614

232.5

[M+CH3COO]-

546.15179

222.7

[M+Na-2H]-

508.11261

219.2

[M]+

487.13739

208.9

[M]-

487.13849

208.9

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

1-benzyl-3,5-bis(3-hydroxy-4-nitrobenzylidene)piperidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe