PubChemLite - Vlx1570 (C23H17F2N3O6)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CC/C(=C\C2=CC(=C(C=C2)F)[N+](=O)[O-])/C(=O)/C(=C/C3=CC(=C(C=C3)F)[N+](=O)[O-])/C1

InChI

InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9+,17-10+

InChIKey

SCKXBVLYWLLALY-CZCYGEDCSA-N

Compound name

(3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-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]+	470.11583	211.4
[M+Na]+	492.09777	213.9
[M-H]-	468.10127	217.6
[M+NH4]+	487.14237	215.3
[M+K]+	508.07171	206.1
[M+H-H2O]+	452.10581	208.2
[M+HCOO]-	514.10675	226.9
[M+CH3COO]-	528.12240	222.4
[M+Na-2H]-	490.08322	210.4
[M]+	469.10800	200.8
[M]-	469.10910	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.11583

211.4

[M+Na]+

492.09777

213.9

[M-H]-

468.10127

217.6

[M+NH4]+

487.14237

215.3

[M+K]+

508.07171

206.1

[M+H-H2O]+

452.10581

208.2

[M+HCOO]-

514.10675

226.9

[M+CH3COO]-

528.12240

222.4

[M+Na-2H]-

490.08322

210.4

[M]+

469.10800

200.8

[M]-

469.10910

200.8

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

Vlx1570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe