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]+ 259.118936 159.4
[M+Na]+ 281.100878 168.3
[M-H]- 257.104384 160.7
[M+NH4]+ 276.145483 172.8
[M+K]+ 297.074818 163.2
[M+H-H2O]+ 241.108920 149.9
[M+HCOO]- 303.109861 174.7
[M+CH3COO]- 317.125511 169.8
[M+Na-2H]- 279.086326 162.2
[M]+ 258.11111142 157.0
[M]- 258.11220858 157.0
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.