PubChemLite - 168152-76-9 (C22H21N9O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H21N9O/c1-2-5-18-17(20(32)24-22-25-21(23)28-31(18)22)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-26-29-30-27-19/h3-4,6-11H,2,5,12H2,1H3,(H,26,27,29,30)(H3,23,24,25,28,32)

InChIKey

FPYYWHOTLSLBSR-UHFFFAOYSA-N

Compound name

2-amino-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]+	428.19420	202.6
[M+Na]+	450.17614	213.6
[M-H]-	426.17964	206.1
[M+NH4]+	445.22074	204.4
[M+K]+	466.15008	202.4
[M+H-H2O]+	410.18418	189.9
[M+HCOO]-	472.18512	216.0
[M+CH3COO]-	486.20077	209.3
[M+Na-2H]-	448.16159	203.1
[M]+	427.18637	203.0
[M]-	427.18747	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.19420

202.6

[M+Na]+

450.17614

213.6

[M-H]-

426.17964

206.1

[M+NH4]+

445.22074

204.4

[M+K]+

466.15008

202.4

[M+H-H2O]+

410.18418

189.9

[M+HCOO]-

472.18512

216.0

[M+CH3COO]-

486.20077

209.3

[M+Na-2H]-

448.16159

203.1

[M]+

427.18637

203.0

[M]-

427.18747

203.0

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

168152-76-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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