CID 135518198

Chembl109677

Structural Information

Molecular Formula
C18H24N2OS
SMILES
CCC(C)SC1=N/C(=C/C2=CC=CC(=C2)C)/C(C(=O)N1)(C)C
InChI
InChI=1S/C18H24N2OS/c1-6-13(3)22-17-19-15(18(4,5)16(21)20-17)11-14-9-7-8-12(2)10-14/h7-11,13H,6H2,1-5H3,(H,19,20,21)/b15-11+
InChIKey
AEUUKYQZGLHKGA-RVDMUPIBSA-N
Compound name
(4E)-2-butan-2-ylsulfanyl-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

316.16095 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16823 174.1
[M+Na]+ 339.15017 181.7
[M-H]- 315.15367 176.6
[M+NH4]+ 334.19477 188.4
[M+K]+ 355.12411 175.5
[M+H-H2O]+ 299.15821 166.6
[M+HCOO]- 361.15915 184.7
[M+CH3COO]- 375.17480 205.2
[M+Na-2H]- 337.13562 172.5
[M]+ 316.16040 174.4
[M]- 316.16150 174.4
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.