CID 135744243

168152-79-2

Structural Information

Molecular Formula
C23H22N8OS
SMILES
CCCC1=C(C(=O)NC2=NC(=NN12)SC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C23H22N8OS/c1-3-6-19-18(21(32)24-22-25-23(33-2)28-31(19)22)13-14-9-11-15(12-10-14)16-7-4-5-8-17(16)20-26-29-30-27-20/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)
InChIKey
KRANGOAYFRQERZ-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.16373 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17101 207.2
[M+Na]+ 481.15295 224.4
[M+NH4]+ 476.19755 211.6
[M+K]+ 497.12689 218.5
[M-H]- 457.15645 210.9
[M+Na-2H]- 479.13840 215.5
[M]+ 458.16318 211.2
[M]- 458.16428 211.2
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.