CID 11383637

2,4(1h,3h)-pyrimidinedione, 5-ethyl-1-(methoxymethyl)-6-[(1-nitro-2-naphthalenyl)thio]-

Structural Information

Molecular Formula
C18H17N3O5S
SMILES
CCC1=C(N(C(=O)NC1=O)COC)SC2=C(C3=CC=CC=C3C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O5S/c1-3-12-16(22)19-18(23)20(10-26-2)17(12)27-14-9-8-11-6-4-5-7-13(11)15(14)21(24)25/h4-9H,3,10H2,1-2H3,(H,19,22,23)
InChIKey
CXDWAJAQPAUOHW-UHFFFAOYSA-N
Compound name
5-ethyl-1-(methoxymethyl)-6-(1-nitronaphthalen-2-yl)sulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.0889 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09618 186.7
[M+Na]+ 410.07812 195.0
[M-H]- 386.08162 191.1
[M+NH4]+ 405.12272 195.5
[M+K]+ 426.05206 184.5
[M+H-H2O]+ 370.08616 181.6
[M+HCOO]- 432.08710 201.7
[M+CH3COO]- 446.10275 211.5
[M+Na-2H]- 408.06357 191.2
[M]+ 387.08835 190.1
[M]- 387.08945 190.1
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.