CID 135964607

4(3h)-pyrimidinone, 6-[1-(2,6-dichlorophenyl)ethyl]-2-[[3-(3-methoxyphenyl)-2-propynyl]thio]-5-methyl-

Structural Information

Molecular Formula
C23H20Cl2N2O2S
SMILES
CC1=C(N=C(NC1=O)SCC#CC2=CC(=CC=C2)OC)C(C)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C23H20Cl2N2O2S/c1-14(20-18(24)10-5-11-19(20)25)21-15(2)22(28)27-23(26-21)30-12-6-8-16-7-4-9-17(13-16)29-3/h4-5,7,9-11,13-14H,12H2,1-3H3,(H,26,27,28)
InChIKey
YLKHZQKPRFLNBV-UHFFFAOYSA-N
Compound name
4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(3-methoxyphenyl)prop-2-ynylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.06226 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.06954 204.7
[M+Na]+ 481.05148 217.0
[M-H]- 457.05498 207.7
[M+NH4]+ 476.09608 211.4
[M+K]+ 497.02542 206.2
[M+H-H2O]+ 441.05952 190.5
[M+HCOO]- 503.06046 204.0
[M+CH3COO]- 517.07611 211.1
[M+Na-2H]- 479.03693 200.4
[M]+ 458.06171 205.4
[M]- 458.06281 205.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.