CID 135409152

Nsc660340

Structural Information

Molecular Formula
C13H18N4O4
SMILES
CC1=C(C(=O)N(N1)C2=NC(=C(C(=O)N2)CCO)C)CCO
InChI
InChI=1S/C13H18N4O4/c1-7-9(3-5-18)11(20)15-13(14-7)17-12(21)10(4-6-19)8(2)16-17/h16,18-19H,3-6H2,1-2H3,(H,14,15,20)
InChIKey
GXRKYIIJTLVTQI-UHFFFAOYSA-N
Compound name
5-(2-hydroxyethyl)-2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1328 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14008 168.9
[M+Na]+ 317.12202 179.5
[M-H]- 293.12552 166.7
[M+NH4]+ 312.16662 178.8
[M+K]+ 333.09596 173.0
[M+H-H2O]+ 277.13006 160.7
[M+HCOO]- 339.13100 183.9
[M+CH3COO]- 353.14665 195.0
[M+Na-2H]- 315.10747 168.3
[M]+ 294.13225 169.6
[M]- 294.13335 169.6
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.