CID 11465002

5-isopropyl-1-(m-tolylmethoxymethyl)-6-(1-naphthylsulfanyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C26H26N2O3S
SMILES
CC1=CC(=CC=C1)COCN2C(=C(C(=O)NC2=O)C(C)C)SC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H26N2O3S/c1-17(2)23-24(29)27-26(30)28(16-31-15-19-9-6-8-18(3)14-19)25(23)32-22-13-7-11-20-10-4-5-12-21(20)22/h4-14,17H,15-16H2,1-3H3,(H,27,29,30)
InChIKey
LYSOFDDAESNVHM-UHFFFAOYSA-N
Compound name
1-[(3-methylphenyl)methoxymethyl]-6-naphthalen-1-ylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.1664 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.17368 208.7
[M+Na]+ 469.15562 217.3
[M-H]- 445.15912 215.4
[M+NH4]+ 464.20022 215.8
[M+K]+ 485.12956 209.0
[M+H-H2O]+ 429.16366 197.7
[M+HCOO]- 491.16460 220.5
[M+CH3COO]- 505.18025 216.6
[M+Na-2H]- 467.14107 208.2
[M]+ 446.16585 213.6
[M]- 446.16695 213.6
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.