CID 465886

Chembl36234

Structural Information

Molecular Formula
C19H24N2S
SMILES
CC1=CC(=CC=C1)CC2=NC(=NC=C2C)SC3CCCCC3
InChI
InChI=1S/C19H24N2S/c1-14-7-6-8-16(11-14)12-18-15(2)13-20-19(21-18)22-17-9-4-3-5-10-17/h6-8,11,13,17H,3-5,9-10,12H2,1-2H3
InChIKey
RFGJTHHSHHVXSF-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.16602 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17330 174.2
[M+Na]+ 335.15524 180.3
[M-H]- 311.15874 180.3
[M+NH4]+ 330.19984 186.6
[M+K]+ 351.12918 173.8
[M+H-H2O]+ 295.16328 164.2
[M+HCOO]- 357.16422 186.5
[M+CH3COO]- 371.17987 183.7
[M+Na-2H]- 333.14069 174.1
[M]+ 312.16547 172.5
[M]- 312.16657 172.5
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.