CID 3056043

73322-16-4

Structural Information

Molecular Formula
C15H22N2O2S
SMILES
CC1(CC(N(C(=N1)SC)C2=CC=C(C=C2)OC)(C)O)C
InChI
InChI=1S/C15H22N2O2S/c1-14(2)10-15(3,18)17(13(16-14)20-5)11-6-8-12(19-4)9-7-11/h6-9,18H,10H2,1-5H3
InChIKey
DUJFCEZLCUJFJW-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-4,6,6-trimethyl-2-methylsulfanyl-5H-pyrimidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1402 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14748 164.4
[M+Na]+ 317.12942 173.6
[M-H]- 293.13292 167.6
[M+NH4]+ 312.17402 181.7
[M+K]+ 333.10336 169.9
[M+H-H2O]+ 277.13746 157.7
[M+HCOO]- 339.13840 176.9
[M+CH3COO]- 353.15405 199.4
[M+Na-2H]- 315.11487 167.0
[M]+ 294.13965 167.7
[M]- 294.14075 167.7
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.