PubChemLite - Ulonivirine (C18H8ClF6N5O3)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1OC2=C(N=CN(C2=O)CC3=NNC(=O)C(=C3)C(F)(F)F)C(F)(F)F)Cl)C#N

InChI

InChI=1S/C18H8ClF6N5O3/c19-9-1-8(5-26)2-11(3-9)33-13-14(18(23,24)25)27-7-30(16(13)32)6-10-4-12(17(20,21)22)15(31)29-28-10/h1-4,7H,6H2,(H,29,31)

InChIKey

YSFHLBYWQCLYIY-UHFFFAOYSA-N

Compound name

3-chloro-5-[6-oxo-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

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]+	492.02925	199.8
[M+Na]+	514.01119	212.6
[M-H]-	490.01469	194.4
[M+NH4]+	509.05579	200.6
[M+K]+	529.98513	203.7
[M+H-H2O]+	474.01923	177.6
[M+HCOO]-	536.02017	200.9
[M+CH3COO]-	550.03582	238.7
[M+Na-2H]-	511.99664	199.8
[M]+	491.02142	191.3
[M]-	491.02252	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.02925

199.8

[M+Na]+

514.01119

212.6

[M-H]-

490.01469

194.4

[M+NH4]+

509.05579

200.6

[M+K]+

529.98513

203.7

[M+H-H2O]+

474.01923

177.6

[M+HCOO]-

536.02017

200.9

[M+CH3COO]-

550.03582

238.7

[M+Na-2H]-

511.99664

199.8

[M]+

491.02142

191.3

[M]-

491.02252

191.3

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

Ulonivirine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe