PubChemLite - 168152-81-6 (C21H19N9O)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=O)NC2=NC=NN12)CC3=CC=C(C=C3)C4=C(C=CC=N4)C5=NNN=N5

InChI

InChI=1S/C21H19N9O/c1-2-4-17-16(20(31)25-21-23-12-24-30(17)21)11-13-6-8-14(9-7-13)18-15(5-3-10-22-18)19-26-28-29-27-19/h3,5-10,12H,2,4,11H2,1H3,(H,23,24,25,31)(H,26,27,28,29)

InChIKey

NZPNRSMNEHXBCZ-UHFFFAOYSA-N

Compound name

7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)pyridin-2-yl]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]+	414.17854	199.6
[M+Na]+	436.16048	211.0
[M-H]-	412.16398	201.8
[M+NH4]+	431.20508	200.7
[M+K]+	452.13442	199.7
[M+H-H2O]+	396.16852	186.2
[M+HCOO]-	458.16946	211.2
[M+CH3COO]-	472.18511	206.1
[M+Na-2H]-	434.14593	200.6
[M]+	413.17071	200.7
[M]-	413.17181	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.17854

199.6

[M+Na]+

436.16048

211.0

[M-H]-

412.16398

201.8

[M+NH4]+

431.20508

200.7

[M+K]+

452.13442

199.7

[M+H-H2O]+

396.16852

186.2

[M+HCOO]-

458.16946

211.2

[M+CH3COO]-

472.18511

206.1

[M+Na-2H]-

434.14593

200.6

[M]+

413.17071

200.7

[M]-

413.17181

200.7

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

168152-81-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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