PubChemLite - 6-(4-fluorophenyl)-7-(4-methylphenyl)-7,12-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine (C25H19FN4O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4OC3C5=CC=C(C=C5)F)NC6=NC=NN26

InChI

InChI=1S/C25H19FN4O/c1-15-6-8-16(9-7-15)23-21-22(29-25-27-14-28-30(23)25)19-4-2-3-5-20(19)31-24(21)17-10-12-18(26)13-11-17/h2-14,23-24H,1H3,(H,27,28,29)

InChIKey

FDQINJWNCGYVAS-UHFFFAOYSA-N

Compound name

9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

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]+	411.16158	201.8
[M+Na]+	433.14352	211.6
[M-H]-	409.14702	207.0
[M+NH4]+	428.18812	209.0
[M+K]+	449.11746	202.3
[M+H-H2O]+	393.15156	187.7
[M+HCOO]-	455.15250	211.3
[M+CH3COO]-	469.16815	209.1
[M+Na-2H]-	431.12897	203.5
[M]+	410.15375	199.2
[M]-	410.15485	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.16158

201.8

[M+Na]+

433.14352

211.6

[M-H]-

409.14702

207.0

[M+NH4]+

428.18812

209.0

[M+K]+

449.11746

202.3

[M+H-H2O]+

393.15156

187.7

[M+HCOO]-

455.15250

211.3

[M+CH3COO]-

469.16815

209.1

[M+Na-2H]-

431.12897

203.5

[M]+

410.15375

199.2

[M]-

410.15485

199.2

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

6-(4-fluorophenyl)-7-(4-methylphenyl)-7,12-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe