CID 135438344

Chembl373030

Structural Information

Molecular Formula
C20H16Cl2N2O3S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC3=C(C=C2)OCO3)CC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C20H16Cl2N2O3S/c1-11-16(8-13-14(21)3-2-4-15(13)22)23-20(24-19(11)25)28-9-12-5-6-17-18(7-12)27-10-26-17/h2-7H,8-10H2,1H3,(H,23,24,25)
InChIKey
LUHFWPAJZPMGRW-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-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

434.02588 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.03316 199.1
[M+Na]+ 457.01510 211.2
[M-H]- 433.01860 207.6
[M+NH4]+ 452.05970 208.2
[M+K]+ 472.98904 205.0
[M+H-H2O]+ 417.02314 191.7
[M+HCOO]- 479.02408 202.4
[M+CH3COO]- 493.03973 208.8
[M+Na-2H]- 455.00055 197.8
[M]+ 434.02533 207.7
[M]- 434.02643 207.7
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.