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 160.6
[M+Na]+ 321.07989 170.9
[M-H]- 297.08339 164.0
[M+NH4]+ 316.12449 178.7
[M+K]+ 337.05383 165.4
[M+H-H2O]+ 281.08793 154.9
[M+HCOO]- 343.08887 168.7
[M+CH3COO]- 357.10452 198.1
[M+Na-2H]- 319.06534 163.2
[M]+ 298.09012 163.9
[M]- 298.09122 163.9
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.