CID 3056045

73322-17-5

Structural Information

Molecular Formula
C14H19ClN2OS
SMILES
CC1(CC(N(C(=N1)SC)C2=CC(=CC=C2)Cl)(C)O)C
InChI
InChI=1S/C14H19ClN2OS/c1-13(2)9-14(3,18)17(12(16-13)19-4)11-7-5-6-10(15)8-11/h5-8,18H,9H2,1-4H3
InChIKey
YTOPSSPLEADVCP-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-4,6,6-trimethyl-2-methylsulfanyl-5H-pyrimidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09067 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09795 165.7
[M+Na]+ 321.07989 180.2
[M+NH4]+ 316.12449 177.0
[M+K]+ 337.05383 167.0
[M-H]- 297.08339 169.0
[M+Na-2H]- 319.06534 175.4
[M]+ 298.09012 170.0
[M]- 298.09122 170.0
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.