CID 135542156

(4z)-2-cyclohexylsulfanyl-5,5-dimethyl-4-(m-tolylmethylene)-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C20H26N2OS
SMILES
CC1=CC(=CC=C1)/C=C\2/C(C(=O)NC(=N2)SC3CCCCC3)(C)C
InChI
InChI=1S/C20H26N2OS/c1-14-8-7-9-15(12-14)13-17-20(2,3)18(23)22-19(21-17)24-16-10-5-4-6-11-16/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,21,22,23)/b17-13-
InChIKey
MZVWLCPMLIUIFU-LGMDPLHJSA-N
Compound name
(4Z)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.17657 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18385 183.1
[M+Na]+ 365.16579 188.5
[M-H]- 341.16929 187.6
[M+NH4]+ 360.21039 195.6
[M+K]+ 381.13973 181.4
[M+H-H2O]+ 325.17383 174.0
[M+HCOO]- 387.17477 191.2
[M+CH3COO]- 401.19042 191.1
[M+Na-2H]- 363.15124 181.0
[M]+ 342.17602 177.8
[M]- 342.17712 177.8
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.