CID 3064863

1,2,4-triazolo(4,3-a)pyrimidin-3(2h)-one, 5,6,7,8-tetrahydro-2-phenyl-

Structural Information

Molecular Formula
C11H12N4O
SMILES
C1CNC2=NN(C(=O)N2C1)C3=CC=CC=C3
InChI
InChI=1S/C11H12N4O/c16-11-14-8-4-7-12-10(14)13-15(11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKey
BPFSEBIEIJEKBD-UHFFFAOYSA-N
Compound name
2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.1011 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.10838 147.7
[M+Na]+ 239.09032 156.6
[M-H]- 215.09382 148.6
[M+NH4]+ 234.13492 162.6
[M+K]+ 255.06426 151.5
[M+H-H2O]+ 199.09836 138.0
[M+HCOO]- 261.09930 164.2
[M+CH3COO]- 275.11495 158.8
[M+Na-2H]- 237.07577 153.3
[M]+ 216.10055 144.1
[M]- 216.10165 144.1
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.