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]+ 217.108376 147.7
[M+Na]+ 239.090318 156.6
[M-H]- 215.093824 148.6
[M+NH4]+ 234.134923 162.6
[M+K]+ 255.064258 151.5
[M+H-H2O]+ 199.098360 138.0
[M+HCOO]- 261.099301 164.2
[M+CH3COO]- 275.114951 158.8
[M+Na-2H]- 237.075766 153.3
[M]+ 216.10055142 144.1
[M]- 216.10164858 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.