CID 135434174

2-[(2,5-dichlorophenyl)methylthio]-4-cyclohexyl-6-hydroxypyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C18H17Cl2N3OS
SMILES
C1CCC(CC1)C2=C(C(=O)NC(=N2)SCC3=C(C=CC(=C3)Cl)Cl)C#N
InChI
InChI=1S/C18H17Cl2N3OS/c19-13-6-7-15(20)12(8-13)10-25-18-22-16(11-4-2-1-3-5-11)14(9-21)17(24)23-18/h6-8,11H,1-5,10H2,(H,22,23,24)
InChIKey
DOAXVIVBDWWCLT-UHFFFAOYSA-N
Compound name
4-cyclohexyl-2-[(2,5-dichlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.04694 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.05422 188.9
[M+Na]+ 416.03616 200.0
[M-H]- 392.03966 192.5
[M+NH4]+ 411.08076 197.9
[M+K]+ 432.01010 189.8
[M+H-H2O]+ 376.04420 174.8
[M+HCOO]- 438.04514 188.9
[M+CH3COO]- 452.06079 195.9
[M+Na-2H]- 414.02161 186.6
[M]+ 393.04639 184.6
[M]- 393.04749 184.6
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.