CID 3078354

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

Structural Information

Molecular Formula
C12H14N4O
SMILES
CC1=CC=CC=C1N2C(=O)N3CCCNC3=N2
InChI
InChI=1S/C12H14N4O/c1-9-5-2-3-6-10(9)16-12(17)15-8-4-7-13-11(15)14-16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
InChIKey
JUYNQPVLERWJRY-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)-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

230.11676 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.124036 152.9
[M+Na]+ 253.105978 162.4
[M-H]- 229.109484 154.1
[M+NH4]+ 248.150583 167.6
[M+K]+ 269.079918 156.9
[M+H-H2O]+ 213.114020 143.4
[M+HCOO]- 275.114961 169.1
[M+CH3COO]- 289.130611 163.9
[M+Na-2H]- 251.091426 157.2
[M]+ 230.11621142 150.1
[M]- 230.11730858 150.1
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.