PubChemLite - Chembl3542289 (C23H16FN5O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=[N+](C=C4)[O-])C5=CN=C[N+](=C5)[O-]

InChI

InChI=1S/C23H16FN5O2/c24-20-6-2-5-19-21(20)22(25)27-23(19,17-7-9-28(30)10-8-17)18-4-1-3-15(11-18)16-12-26-14-29(31)13-16/h1-14H,(H2,25,27)

InChIKey

VQOUHVIJJPPFHV-UHFFFAOYSA-N

Compound name

7-fluoro-3-(1-oxidopyridin-1-ium-4-yl)-3-[3-(1-oxidopyrimidin-1-ium-5-yl)phenyl]isoindol-1-amine

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]+	414.13608	199.1
[M+Na]+	436.11802	206.2
[M-H]-	412.12152	204.5
[M+NH4]+	431.16262	204.7
[M+K]+	452.09196	188.0
[M+H-H2O]+	396.12606	193.3
[M+HCOO]-	458.12700	214.1
[M+CH3COO]-	472.14265	208.8
[M+Na-2H]-	434.10347	206.7
[M]+	413.12825	191.8
[M]-	413.12935	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.13608

199.1

[M+Na]+

436.11802

206.2

[M-H]-

412.12152

204.5

[M+NH4]+

431.16262

204.7

[M+K]+

452.09196

188.0

[M+H-H2O]+

396.12606

193.3

[M+HCOO]-

458.12700

214.1

[M+CH3COO]-

472.14265

208.8

[M+Na-2H]-

434.10347

206.7

[M]+

413.12825

191.8

[M]-

413.12935

191.8

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

Chembl3542289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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