CID 3001451

Chembl287453

Structural Information

Molecular Formula
C19H24N2S2
SMILES
CC1=CC(=CC=C1)CC2=C(C(=S)N=C(N2)SC3CCCCC3)C
InChI
InChI=1S/C19H24N2S2/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22)
InChIKey
VWWNJUDYJHNSIO-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1381 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14538 176.3
[M+Na]+ 367.12732 183.4
[M-H]- 343.13082 181.0
[M+NH4]+ 362.17192 187.4
[M+K]+ 383.10126 174.2
[M+H-H2O]+ 327.13536 167.8
[M+HCOO]- 389.13630 182.1
[M+CH3COO]- 403.15195 184.8
[M+Na-2H]- 365.11277 173.9
[M]+ 344.13755 173.6
[M]- 344.13865 173.6
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.