CID 135744239

168152-72-5

Structural Information

Molecular Formula
C22H20N8O2
SMILES
CCCC1=C(C(=O)NC2=NNC(=O)N12)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C22H20N8O2/c1-2-5-18-17(20(31)23-21-26-27-22(32)30(18)21)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-24-28-29-25-19/h3-4,6-11H,2,5,12H2,1H3,(H,27,32)(H,23,26,31)(H,24,25,28,29)
InChIKey
MGXXDVIOKXBGHT-UHFFFAOYSA-N
Compound name
5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.17093 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17821 203.4
[M+Na]+ 451.16015 214.7
[M-H]- 427.16365 206.0
[M+NH4]+ 446.20475 204.8
[M+K]+ 467.13409 203.2
[M+H-H2O]+ 411.16819 191.0
[M+HCOO]- 473.16913 215.0
[M+CH3COO]- 487.18478 209.9
[M+Na-2H]- 449.14560 203.1
[M]+ 428.17038 203.9
[M]- 428.17148 203.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.