CID 135465414

Chembl198892

Structural Information

Molecular Formula
C23H24Cl2N2O2S
SMILES
CCCCOC1=CC=C(C=C1)CSC2=NC(=C(C(=O)N2)C)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C23H24Cl2N2O2S/c1-3-4-12-29-17-10-8-16(9-11-17)14-30-23-26-21(15(2)22(28)27-23)13-18-19(24)6-5-7-20(18)25/h5-11H,3-4,12-14H2,1-2H3,(H,26,27,28)
InChIKey
IOIZSBXRBDVPLT-UHFFFAOYSA-N
Compound name
2-[(4-butoxyphenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

462.09357 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.10085 204.4
[M+Na]+ 485.08279 214.2
[M-H]- 461.08629 209.7
[M+NH4]+ 480.12739 212.1
[M+K]+ 501.05673 204.4
[M+H-H2O]+ 445.09083 195.2
[M+HCOO]- 507.09177 208.8
[M+CH3COO]- 521.10742 228.6
[M+Na-2H]- 483.06824 202.0
[M]+ 462.09302 212.8
[M]- 462.09412 212.8
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.