CID 465887

Chembl35177

Structural Information

Molecular Formula
C20H26N2OS
SMILES
CC1=CC(=CC=C1)CC2=C(C(=NC(=N2)SC3CCCCC3)OC)C
InChI
InChI=1S/C20H26N2OS/c1-14-8-7-9-16(12-14)13-18-15(2)19(23-3)22-20(21-18)24-17-10-5-4-6-11-17/h7-9,12,17H,4-6,10-11,13H2,1-3H3
InChIKey
OPQAJJUCAGCPQH-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-methoxy-5-methyl-6-[(3-methylphenyl)methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.17657 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18385 182.5
[M+Na]+ 365.16579 188.7
[M-H]- 341.16929 188.7
[M+NH4]+ 360.21039 193.8
[M+K]+ 381.13973 182.6
[M+H-H2O]+ 325.17383 172.2
[M+HCOO]- 387.17477 194.5
[M+CH3COO]- 401.19042 191.6
[M+Na-2H]- 363.15124 181.2
[M]+ 342.17602 182.8
[M]- 342.17712 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.