CID 135524560

Chembl110476

Structural Information

Molecular Formula
C19H24N2OS
SMILES
CC1=CC(=CC=C1)/C=C/2\C(C(=O)NC(=N2)SC3CCCC3)(C)C
InChI
InChI=1S/C19H24N2OS/c1-13-7-6-8-14(11-13)12-16-19(2,3)17(22)21-18(20-16)23-15-9-4-5-10-15/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,20,21,22)/b16-12+
InChIKey
GUIWDGTWPZCHBY-FOWTUZBSSA-N
Compound name
(4E)-2-cyclopentylsulfanyl-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

328.16095 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.168226 179.2
[M+Na]+ 351.150168 186.3
[M-H]- 327.153674 184.7
[M+NH4]+ 346.194773 194.5
[M+K]+ 367.124108 179.5
[M+H-H2O]+ 311.158210 171.3
[M+HCOO]- 373.159151 190.2
[M+CH3COO]- 387.174801 188.6
[M+Na-2H]- 349.135616 175.8
[M]+ 328.16040142 176.2
[M]- 328.16149858 176.2
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.