CID 135402786

Thio-dabo 5kk

Structural Information

Molecular Formula
C17H18Cl2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCC2)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C17H18Cl2N2OS/c1-10-15(9-12-13(18)7-4-8-14(12)19)20-17(21-16(10)22)23-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21,22)
InChIKey
HQXKRQSPZSVZPT-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0517 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05898 182.7
[M+Na]+ 391.04092 192.9
[M-H]- 367.04442 188.4
[M+NH4]+ 386.08552 196.0
[M+K]+ 407.01486 184.1
[M+H-H2O]+ 351.04896 175.4
[M+HCOO]- 413.04990 187.0
[M+CH3COO]- 427.06555 192.4
[M+Na-2H]- 389.02637 178.7
[M]+ 368.05115 185.5
[M]- 368.05225 185.5
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

No patent data available for this compound.