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 159.4
[M+Na]+ 281.10088 168.3
[M-H]- 257.10438 160.7
[M+NH4]+ 276.14548 172.8
[M+K]+ 297.07482 163.2
[M+H-H2O]+ 241.10892 149.9
[M+HCOO]- 303.10986 174.7
[M+CH3COO]- 317.12551 169.8
[M+Na-2H]- 279.08633 162.2
[M]+ 258.11111 157.0
[M]- 258.11221 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.