PubChemLite - 135689-23-5 (C26H30N6O)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C(=O)NC(=N1)CCCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

InChI

InChI=1S/C26H30N6O/c1-3-5-11-23-22(26(33)28-24(27-23)12-6-4-2)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)25-29-31-32-30-25/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,27,28,33)(H,29,30,31,32)

InChIKey

UKEZYWUWLICNPR-UHFFFAOYSA-N

Compound name

2,4-dibutyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one

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]+	443.25538	213.6
[M+Na]+	465.23732	229.6
[M+NH4]+	460.28192	217.5
[M+K]+	481.21126	222.4
[M-H]-	441.24082	217.6
[M+Na-2H]-	463.22277	222.4
[M]+	442.24755	216.9
[M]-	442.24865	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.25538

213.6

[M+Na]+

465.23732

229.6

[M+NH4]+

460.28192

217.5

[M+K]+

481.21126

222.4

[M-H]-

441.24082

217.6

[M+Na-2H]-

463.22277

222.4

[M]+

442.24755

216.9

[M]-

442.24865

216.9

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

135689-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe