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 164.1
[M+Na]+ 301.13452 177.7
[M+NH4]+ 296.17912 175.1
[M+K]+ 317.10846 165.1
[M-H]- 277.13802 167.4
[M+Na-2H]- 299.11997 173.6
[M]+ 278.14475 168.0
[M]- 278.14585 168.0
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.