CID 3056041

73322-15-3

Structural Information

Molecular Formula
C15H22N2OS
SMILES
CC1=CC=C(C=C1)N2C(=NC(CC2(C)O)(C)C)SC
InChI
InChI=1S/C15H22N2OS/c1-11-6-8-12(9-7-11)17-13(19-5)16-14(2,3)10-15(17,4)18/h6-9,18H,10H2,1-5H3
InChIKey
DIPWQSMVUWERRP-UHFFFAOYSA-N
Compound name
4,6,6-trimethyl-3-(4-methylphenyl)-2-methylsulfanyl-5H-pyrimidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1453 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15258 160.7
[M+Na]+ 301.13452 170.2
[M-H]- 277.13802 164.0
[M+NH4]+ 296.17912 178.8
[M+K]+ 317.10846 165.9
[M+H-H2O]+ 261.14256 154.2
[M+HCOO]- 323.14350 173.0
[M+CH3COO]- 337.15915 197.4
[M+Na-2H]- 299.11997 163.2
[M]+ 278.14475 162.6
[M]- 278.14585 162.6
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.