CID 502196

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

Structural Information

Molecular Formula
C17H19N5O3
SMILES
C1CCC(CC1)C2=NN3C(CC(=O)NC3=N2)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H19N5O3/c23-15-10-14(11-6-8-13(9-7-11)22(24)25)21-17(18-15)19-16(20-21)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,18,19,20,23)
InChIKey
YLUHIJIJOFCTGR-UHFFFAOYSA-N
Compound name
2-cyclohexyl-7-(4-nitrophenyl)-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

341.1488 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15608 178.9
[M+Na]+ 364.13802 182.5
[M-H]- 340.14152 182.3
[M+NH4]+ 359.18262 187.0
[M+K]+ 380.11196 172.5
[M+H-H2O]+ 324.14606 171.8
[M+HCOO]- 386.14700 191.2
[M+CH3COO]- 400.16265 202.4
[M+Na-2H]- 362.12347 182.0
[M]+ 341.14825 169.7
[M]- 341.14935 169.7
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.