CID 3074012

4-(1-(5-hydroxy-3,5-dimethylpyrazolinyl-2))-2-isopropylthio-6-methylpyrimidine

Structural Information

Molecular Formula
C13H20N4OS
SMILES
CC1=NN(C(C1)(C)O)C2=NC(=NC(=C2)C)SC(C)C
InChI
InChI=1S/C13H20N4OS/c1-8(2)19-12-14-9(3)6-11(15-12)17-13(5,18)7-10(4)16-17/h6,8,18H,7H2,1-5H3
InChIKey
XAMXUQFIVDTABX-UHFFFAOYSA-N
Compound name
3,5-dimethyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-4H-pyrazol-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13577 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14305 162.6
[M+Na]+ 303.12499 173.0
[M-H]- 279.12849 164.0
[M+NH4]+ 298.16959 177.9
[M+K]+ 319.09893 168.9
[M+H-H2O]+ 263.13303 155.4
[M+HCOO]- 325.13397 174.3
[M+CH3COO]- 339.14962 198.5
[M+Na-2H]- 301.11044 161.6
[M]+ 280.13522 166.2
[M]- 280.13632 166.2
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.