CID 135402776

Thio-dabo 5x

Structural Information

Molecular Formula
C17H18Cl2N2OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C17H18Cl2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22)
InChIKey
ANJWDLPRKFUSOO-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

368.0517 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05898 179.3
[M+Na]+ 391.04092 187.4
[M-H]- 367.04442 183.8
[M+NH4]+ 386.08552 190.2
[M+K]+ 407.01486 178.6
[M+H-H2O]+ 351.04896 171.1
[M+HCOO]- 413.04990 181.4
[M+CH3COO]- 427.06555 187.9
[M+Na-2H]- 389.02637 178.2
[M]+ 368.05115 179.5
[M]- 368.05225 179.5
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

patents stripe