PubChemLite - 168152-95-2 (C25H26N8O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N8O2/c1-3-6-22-21(24(35-14-13-34-2)28-25-26-16-27-33(22)25)15-17-9-11-18(12-10-17)19-7-4-5-8-20(19)23-29-31-32-30-23/h4-5,7-12,16H,3,6,13-15H2,1-2H3,(H,29,30,31,32)

InChIKey

NUGWWMFQRUMDOI-UHFFFAOYSA-N

Compound name

5-(2-methoxyethoxy)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

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]+	471.22514	212.7
[M+Na]+	493.20708	222.0
[M-H]-	469.21058	216.5
[M+NH4]+	488.25168	213.3
[M+K]+	509.18102	212.5
[M+H-H2O]+	453.21512	198.4
[M+HCOO]-	515.21606	225.7
[M+CH3COO]-	529.23171	218.8
[M+Na-2H]-	491.19253	212.6
[M]+	470.21731	217.9
[M]-	470.21841	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.22514

212.7

[M+Na]+

493.20708

222.0

[M-H]-

469.21058

216.5

[M+NH4]+

488.25168

213.3

[M+K]+

509.18102

212.5

[M+H-H2O]+

453.21512

198.4

[M+HCOO]-

515.21606

225.7

[M+CH3COO]-

529.23171

218.8

[M+Na-2H]-

491.19253

212.6

[M]+

470.21731

217.9

[M]-

470.21841

217.9

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

168152-95-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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