PubChemLite - 6-(2-chlorophenyl)-7-(4-methylphenyl)-7,12-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine (C25H19ClN4O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4OC3C5=CC=CC=C5Cl)NC6=NC=NN26

InChI

InChI=1S/C25H19ClN4O/c1-15-10-12-16(13-11-15)23-21-22(29-25-27-14-28-30(23)25)18-7-3-5-9-20(18)31-24(21)17-6-2-4-8-19(17)26/h2-14,23-24H,1H3,(H,27,28,29)

InChIKey

DWPXVRNTXHVQOB-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-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]+	427.13201	204.7
[M+Na]+	449.11395	214.9
[M-H]-	425.11745	210.7
[M+NH4]+	444.15855	212.1
[M+K]+	465.08789	205.4
[M+H-H2O]+	409.12199	191.4
[M+HCOO]-	471.12293	210.5
[M+CH3COO]-	485.13858	212.0
[M+Na-2H]-	447.09940	206.4
[M]+	426.12418	205.2
[M]-	426.12528	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.13201

204.7

[M+Na]+

449.11395

214.9

[M-H]-

425.11745

210.7

[M+NH4]+

444.15855

212.1

[M+K]+

465.08789

205.4

[M+H-H2O]+

409.12199

191.4

[M+HCOO]-

471.12293

210.5

[M+CH3COO]-

485.13858

212.0

[M+Na-2H]-

447.09940

206.4

[M]+

426.12418

205.2

[M]-

426.12528

205.2

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

6-(2-chlorophenyl)-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

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