PubChemLite - 168153-01-3 (C20H17BrN8O2)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=O)NC2=NC=NN12)CC3=CC=C(C=C3)C4=C(C=C(O4)Br)C5=NNN=N5

InChI

InChI=1S/C20H17BrN8O2/c1-2-3-15-13(19(30)24-20-22-10-23-29(15)20)8-11-4-6-12(7-5-11)17-14(9-16(21)31-17)18-25-27-28-26-18/h4-7,9-10H,2-3,8H2,1H3,(H,22,23,24,30)(H,25,26,27,28)

InChIKey

RBFOJUXCJSVZJC-UHFFFAOYSA-N

Compound name

6-[[4-[5-bromo-3-(2H-tetrazol-5-yl)furan-2-yl]phenyl]methyl]-7-propyl-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]+	481.07305	195.0
[M+Na]+	503.05499	210.1
[M-H]-	479.05849	203.3
[M+NH4]+	498.09959	200.8
[M+K]+	519.02893	197.2
[M+H-H2O]+	463.06303	192.4
[M+HCOO]-	525.06397	209.0
[M+CH3COO]-	539.07962	205.6
[M+Na-2H]-	501.04044	195.1
[M]+	480.06522	217.8
[M]-	480.06632	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.07305

195.0

[M+Na]+

503.05499

210.1

[M-H]-

479.05849

203.3

[M+NH4]+

498.09959

200.8

[M+K]+

519.02893

197.2

[M+H-H2O]+

463.06303

192.4

[M+HCOO]-

525.06397

209.0

[M+CH3COO]-

539.07962

205.6

[M+Na-2H]-

501.04044

195.1

[M]+

480.06522

217.8

[M]-

480.06632

217.8

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

168153-01-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe