CID 135434168

4-(4-chlorophenyl)-6-hydroxy-2-(3-phenylpropylsulfanyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C20H16ClN3OS
SMILES
C1=CC=C(C=C1)CCCSC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H16ClN3OS/c21-16-10-8-15(9-11-16)18-17(13-22)19(25)24-20(23-18)26-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,23,24,25)
InChIKey
XWHOROQUQXRGBA-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-6-oxo-2-(3-phenylpropylsulfanyl)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.07025 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07753 191.9
[M+Na]+ 404.05947 203.7
[M-H]- 380.06297 195.9
[M+NH4]+ 399.10407 200.5
[M+K]+ 420.03341 193.1
[M+H-H2O]+ 364.06751 176.2
[M+HCOO]- 426.06845 199.2
[M+CH3COO]- 440.08410 199.5
[M+Na-2H]- 402.04492 192.0
[M]+ 381.06970 190.0
[M]- 381.07080 190.0
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.