168152-83-8 (C24H24N8O)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C(=O)NC2=NC(=NN12)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

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

InChIKey

RNCQLNRHFQXNSH-UHFFFAOYSA-N

Compound name

7-butyl-2-methyl-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]+	441.214576	209.3
[M+Na]+	463.196518	220.2
[M-H]-	439.200024	212.5
[M+NH4]+	458.241123	210.9
[M+K]+	479.170458	208.8
[M+H-H2O]+	423.204560	196.0
[M+HCOO]-	485.205501	221.3
[M+CH3COO]-	499.221151	215.6
[M+Na-2H]-	461.181966	208.2
[M]+	440.20675142	211.3
[M]-	440.20784858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.214576

209.3

[M+Na]+

463.196518

220.2

[M-H]-

439.200024

212.5

[M+NH4]+

458.241123

210.9

[M+K]+

479.170458

208.8

[M+H-H2O]+

423.204560

196.0

[M+HCOO]-

485.205501

221.3

[M+CH3COO]-

499.221151

215.6

[M+Na-2H]-

461.181966

208.2

[M]+

440.20675142

211.3

[M]-

440.20784858

211.3

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

168152-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe