PubChemLite - 7-(4-bromophenyl)-2-fluoro-6-phenyl-7,12-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine (C24H16BrFN4O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2C3=C(C4=C(O2)C=CC(=C4)F)NC5=NC=NN5C3C6=CC=C(C=C6)Br

InChI

InChI=1S/C24H16BrFN4O/c25-16-8-6-14(7-9-16)22-20-21(29-24-27-13-28-30(22)24)18-12-17(26)10-11-19(18)31-23(20)15-4-2-1-3-5-15/h1-13,22-23H,(H,27,28,29)

InChIKey

RYXJLQPYRVIRSQ-UHFFFAOYSA-N

Compound name

11-(4-bromophenyl)-4-fluoro-9-phenyl-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]+	475.05644	210.6
[M+Na]+	497.03838	222.3
[M-H]-	473.04188	218.2
[M+NH4]+	492.08298	219.5
[M+K]+	513.01232	208.4
[M+H-H2O]+	457.04642	205.2
[M+HCOO]-	519.04736	219.0
[M+CH3COO]-	533.06301	219.3
[M+Na-2H]-	495.02383	213.2
[M]+	474.04861	226.1
[M]-	474.04971	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.05644

210.6

[M+Na]+

497.03838

222.3

[M-H]-

473.04188

218.2

[M+NH4]+

492.08298

219.5

[M+K]+

513.01232

208.4

[M+H-H2O]+

457.04642

205.2

[M+HCOO]-

519.04736

219.0

[M+CH3COO]-

533.06301

219.3

[M+Na-2H]-

495.02383

213.2

[M]+

474.04861

226.1

[M]-

474.04971

226.1

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

7-(4-bromophenyl)-2-fluoro-6-phenyl-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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