CID 502193

[1,2,4]triazolo[1,5-a]pyrimidin-5(4h)-one, 7-(4-nitrophenyl)-6,7-dihydro-2-pentyl-

Structural Information

Molecular Formula
C16H19N5O3
SMILES
CCCCCC1=NN2C(CC(=O)NC2=N1)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H19N5O3/c1-2-3-4-5-14-17-16-18-15(22)10-13(20(16)19-14)11-6-8-12(9-7-11)21(23)24/h6-9,13H,2-5,10H2,1H3,(H,17,18,19,22)
InChIKey
SOYMKZRFWVOLKR-UHFFFAOYSA-N
Compound name
7-(4-nitrophenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.1488 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 177.6
[M+Na]+ 352.13802 183.7
[M-H]- 328.14152 178.7
[M+NH4]+ 347.18262 187.2
[M+K]+ 368.11196 174.0
[M+H-H2O]+ 312.14606 171.8
[M+HCOO]- 374.14700 193.4
[M+CH3COO]- 388.16265 202.0
[M+Na-2H]- 350.12347 182.0
[M]+ 329.14825 174.8
[M]- 329.14935 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.