PubChemLite - 6-(4-bromophenyl)-7-(4-methylphenyl)-7,12-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine (C25H19BrN4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H19BrN4O/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

ACXMFCPFCWFNLW-UHFFFAOYSA-N

Compound name

9-(4-bromophenyl)-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]+	471.08150	210.7
[M+Na]+	493.06344	221.7
[M-H]-	469.06694	219.3
[M+NH4]+	488.10804	219.7
[M+K]+	509.03738	208.3
[M+H-H2O]+	453.07148	205.9
[M+HCOO]-	515.07242	219.6
[M+CH3COO]-	529.08807	219.5
[M+Na-2H]-	491.04889	213.4
[M]+	470.07367	227.1
[M]-	470.07477	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.08150

210.7

[M+Na]+

493.06344

221.7

[M-H]-

469.06694

219.3

[M+NH4]+

488.10804

219.7

[M+K]+

509.03738

208.3

[M+H-H2O]+

453.07148

205.9

[M+HCOO]-

515.07242

219.6

[M+CH3COO]-

529.08807

219.5

[M+Na-2H]-

491.04889

213.4

[M]+

470.07367

227.1

[M]-

470.07477

227.1

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

6-(4-bromophenyl)-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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