PubChemLite - 168152-73-6 (C23H22N8O)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=O)NC2=NC(=NN12)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C23H22N8O/c1-3-6-20-19(22(32)25-23-24-14(2)28-31(20)23)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)

InChIKey

NCCKPPZZRARSHM-UHFFFAOYSA-N

Compound name

2-methyl-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-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]+	427.19893	205.5
[M+Na]+	449.18087	216.9
[M-H]-	425.18437	208.9
[M+NH4]+	444.22547	207.7
[M+K]+	465.15481	205.6
[M+H-H2O]+	409.18891	192.4
[M+HCOO]-	471.18985	217.9
[M+CH3COO]-	485.20550	212.3
[M+Na-2H]-	447.16632	204.9
[M]+	426.19110	207.3
[M]-	426.19220	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19893

205.5

[M+Na]+

449.18087

216.9

[M-H]-

425.18437

208.9

[M+NH4]+

444.22547

207.7

[M+K]+

465.15481

205.6

[M+H-H2O]+

409.18891

192.4

[M+HCOO]-

471.18985

217.9

[M+CH3COO]-

485.20550

212.3

[M+Na-2H]-

447.16632

204.9

[M]+

426.19110

207.3

[M]-

426.19220

207.3

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

168152-73-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe