PubChemLite - Nsc682086 (C30H24F2N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2N(C(=O)N3N2C(=O)N(C3C4=CC=C(C=C4)OC)C5=CC=C(C=C5)F)C6=CC=C(C=C6)F

InChI

InChI=1S/C30H24F2N4O4/c1-39-25-15-3-19(4-16-25)27-33(23-11-7-21(31)8-12-23)29(37)36-28(20-5-17-26(40-2)18-6-20)34(30(38)35(27)36)24-13-9-22(32)10-14-24/h3-18,27-28H,1-2H3

InChIKey

AUEFFOBBENIKBB-UHFFFAOYSA-N

Compound name

2,6-bis(4-fluorophenyl)-1,5-bis(4-methoxyphenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione

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]+	543.18388	233.0
[M+Na]+	565.16582	242.1
[M-H]-	541.16932	243.3
[M+NH4]+	560.21042	236.3
[M+K]+	581.13976	233.7
[M+H-H2O]+	525.17386	217.9
[M+HCOO]-	587.17480	245.2
[M+CH3COO]-	601.19045	239.2
[M+Na-2H]-	563.15127	224.3
[M]+	542.17605	233.5
[M]-	542.17715	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.18388

233.0

[M+Na]+

565.16582

242.1

[M-H]-

541.16932

243.3

[M+NH4]+

560.21042

236.3

[M+K]+

581.13976

233.7

[M+H-H2O]+

525.17386

217.9

[M+HCOO]-

587.17480

245.2

[M+CH3COO]-

601.19045

239.2

[M+Na-2H]-

563.15127

224.3

[M]+

542.17605

233.5

[M]-

542.17715

233.5

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

Nsc682086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe