CID 3065753

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

Structural Information

Molecular Formula
C13H14N4O2
SMILES
CC1=CC(=CC=C1)C(=O)N2C(=O)N3CCCNC3=N2
InChI
InChI=1S/C13H14N4O2/c1-9-4-2-5-10(8-9)11(18)17-13(19)16-7-3-6-14-12(16)15-17/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKey
MYBZQLXYDYDDHM-UHFFFAOYSA-N
Compound name
2-(3-methylbenzoyl)-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

258.11166 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11894 158.8
[M+Na]+ 281.10088 171.4
[M+NH4]+ 276.14548 164.9
[M+K]+ 297.07482 167.8
[M-H]- 257.10438 159.3
[M+Na-2H]- 279.08633 163.8
[M]+ 258.11111 160.4
[M]- 258.11221 160.4
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.