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]+ 329.16823 179.2
[M+Na]+ 351.15017 186.3
[M-H]- 327.15367 184.7
[M+NH4]+ 346.19477 194.5
[M+K]+ 367.12411 179.5
[M+H-H2O]+ 311.15821 171.3
[M+HCOO]- 373.15915 190.2
[M+CH3COO]- 387.17480 188.6
[M+Na-2H]- 349.13562 175.8
[M]+ 328.16040 176.2
[M]- 328.16150 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.