CID 3074010

154496-71-6

Structural Information

Molecular Formula
C12H16N4OS
SMILES
CC1=CC(=O)N(N1)C2=NC(=NC(=C2)C)SC(C)C
InChI
InChI=1S/C12H16N4OS/c1-7(2)18-12-13-8(3)5-10(14-12)16-11(17)6-9(4)15-16/h5-7,15H,1-4H3
InChIKey
OBCUVCCTUXHEBM-UHFFFAOYSA-N
Compound name
5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.1045 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11178 159.6
[M+Na]+ 287.09372 170.9
[M-H]- 263.09722 161.2
[M+NH4]+ 282.13832 173.5
[M+K]+ 303.06766 165.6
[M+H-H2O]+ 247.10176 151.7
[M+HCOO]- 309.10270 173.0
[M+CH3COO]- 323.11835 194.9
[M+Na-2H]- 285.07917 158.1
[M]+ 264.10395 163.0
[M]- 264.10505 163.0
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.