PubChemLite - 168152-74-7 (C24H24N8O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24N8O/c1-3-7-20-19(23(33)26-24-25-21(4-2)29-32(20)24)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-27-30-31-28-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,25,26,29,33)(H,27,28,30,31)

InChIKey

CXMXYXWOGFMIBO-UHFFFAOYSA-N

Compound name

2-ethyl-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]+	441.21458	209.3
[M+Na]+	463.19652	220.2
[M-H]-	439.20002	212.5
[M+NH4]+	458.24112	210.9
[M+K]+	479.17046	208.8
[M+H-H2O]+	423.20456	196.0
[M+HCOO]-	485.20550	221.3
[M+CH3COO]-	499.22115	215.6
[M+Na-2H]-	461.18197	208.2
[M]+	440.20675	211.3
[M]-	440.20785	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.21458

209.3

[M+Na]+

463.19652

220.2

[M-H]-

439.20002

212.5

[M+NH4]+

458.24112

210.9

[M+K]+

479.17046

208.8

[M+H-H2O]+

423.20456

196.0

[M+HCOO]-

485.20550

221.3

[M+CH3COO]-

499.22115

215.6

[M+Na-2H]-

461.18197

208.2

[M]+

440.20675

211.3

[M]-

440.20785

211.3

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

168152-74-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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