PubChemLite - 6-(2-methoxyphenyl)-7-(4-methylphenyl)-7,12-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine (C26H22N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4OC3C5=CC=CC=C5OC)NC6=NC=NN26

InChI

InChI=1S/C26H22N4O2/c1-16-11-13-17(14-12-16)24-22-23(29-26-27-15-28-30(24)26)18-7-3-6-10-21(18)32-25(22)19-8-4-5-9-20(19)31-2/h3-15,24-25H,1-2H3,(H,27,28,29)

InChIKey

KIYDXTJXEMXNJU-UHFFFAOYSA-N

Compound name

9-(2-methoxyphenyl)-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]+	423.18158	205.4
[M+Na]+	445.16352	214.2
[M-H]-	421.16702	211.7
[M+NH4]+	440.20812	211.9
[M+K]+	461.13746	206.1
[M+H-H2O]+	405.17156	191.9
[M+HCOO]-	467.17250	215.6
[M+CH3COO]-	481.18815	212.6
[M+Na-2H]-	443.14897	207.3
[M]+	422.17375	205.1
[M]-	422.17485	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18158

205.4

[M+Na]+

445.16352

214.2

[M-H]-

421.16702

211.7

[M+NH4]+

440.20812

211.9

[M+K]+

461.13746

206.1

[M+H-H2O]+

405.17156

191.9

[M+HCOO]-

467.17250

215.6

[M+CH3COO]-

481.18815

212.6

[M+Na-2H]-

443.14897

207.3

[M]+

422.17375

205.1

[M]-

422.17485

205.1

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

6-(2-methoxyphenyl)-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

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