CID 135964608

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

Structural Information

Molecular Formula
C22H18Cl2N2O2S
SMILES
CC1=C(N=C(NC1=O)SCC#CC2=CC(=CC=C2)OC)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C22H18Cl2N2O2S/c1-14-20(13-17-18(23)9-4-10-19(17)24)25-22(26-21(14)27)29-11-5-7-15-6-3-8-16(12-15)28-2/h3-4,6,8-10,12H,11,13H2,1-2H3,(H,25,26,27)
InChIKey
VSBPAWDHCRWKEL-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-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

444.0466 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.05388 201.5
[M+Na]+ 467.03582 214.6
[M-H]- 443.03932 204.6
[M+NH4]+ 462.08042 208.8
[M+K]+ 483.00976 203.4
[M+H-H2O]+ 427.04386 187.3
[M+HCOO]- 489.04480 202.0
[M+CH3COO]- 503.06045 208.4
[M+Na-2H]- 465.02127 198.4
[M]+ 444.04605 202.3
[M]- 444.04715 202.3
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.