CID 135402787

Thio-dabo 5ll

Structural Information

Molecular Formula
C18H20Cl2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCCC2)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H20Cl2N2OS/c1-11-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(11)23)24-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,21,22,23)
InChIKey
HZWGTHFFPVMGKI-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-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

382.06735 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07463 183.9
[M+Na]+ 405.05657 192.4
[M-H]- 381.06007 188.6
[M+NH4]+ 400.10117 194.5
[M+K]+ 421.03051 183.4
[M+H-H2O]+ 365.06461 175.7
[M+HCOO]- 427.06555 185.6
[M+CH3COO]- 441.08120 192.3
[M+Na-2H]- 403.04202 181.5
[M]+ 382.06680 184.8
[M]- 382.06790 184.8
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.