CID 466636

Chembl76797

Structural Information

Molecular Formula
C19H26N2O3S
SMILES
CCCCON1C(=C(C(=O)NC1=O)C(C)C)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C19H26N2O3S/c1-6-7-8-24-21-18(16(12(2)3)17(22)20-19(21)23)25-15-10-13(4)9-14(5)11-15/h9-12H,6-8H2,1-5H3,(H,20,22,23)
InChIKey
NFHFRTIAZUVNRL-UHFFFAOYSA-N
Compound name
1-butoxy-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.1664 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.17368 184.8
[M+Na]+ 385.15562 194.1
[M-H]- 361.15912 188.2
[M+NH4]+ 380.20022 195.5
[M+K]+ 401.12956 187.9
[M+H-H2O]+ 345.16366 176.2
[M+HCOO]- 407.16460 198.0
[M+CH3COO]- 421.18025 216.1
[M+Na-2H]- 383.14107 181.8
[M]+ 362.16585 191.5
[M]- 362.16695 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.