PubChemLite - Flesinoxan (C22H26FN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C4C(=CC=C3)O[C@H](CO4)CO

InChI

InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1

InChIKey

NYSDRDDQELAVKP-SFHVURJKSA-N

Compound name

4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide

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]+	416.19801	201.6
[M+Na]+	438.17995	204.5
[M-H]-	414.18345	206.3
[M+NH4]+	433.22455	205.4
[M+K]+	454.15389	201.1
[M+H-H2O]+	398.18799	188.6
[M+HCOO]-	460.18893	210.6
[M+CH3COO]-	474.20458	207.4
[M+Na-2H]-	436.16540	202.4
[M]+	415.19018	196.8
[M]-	415.19128	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.19801

201.6

[M+Na]+

438.17995

204.5

[M-H]-

414.18345

206.3

[M+NH4]+

433.22455

205.4

[M+K]+

454.15389

201.1

[M+H-H2O]+

398.18799

188.6

[M+HCOO]-

460.18893

210.6

[M+CH3COO]-

474.20458

207.4

[M+Na-2H]-

436.16540

202.4

[M]+

415.19018

196.8

[M]-

415.19128

196.8

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

Flesinoxan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe